1 (9 Methyl 11 sulfanyl­­idene 8 oxa 10,12 di­aza­tri­cyclo­[7 3 1 02,7]trideca 2,4,6 trien 13 yl)ethanone

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(1)organic compounds Acta Crystallographica Section E. Experimental. Structure Reports Online. Crystal data. ISSN 1600-5368. 1-(9-Methyl-11-sulfanylidene-8-oxa10,12-diazatricyclo[7.3.1.02,7]trideca2,4,6-trien-13-yl)ethanone Malahat M. Kurbanova,a Abel M. Maharramov,a Aysel B. Novruzova,a Atash V. Gurbanova and Seik Weng Ngb*. ˚3 V = 1320.51 (14) A Z=4 Mo K radiation  = 0.24 mm1 T = 296 K 0.40  0.30  0.20 mm. C13H14N2O2S Mr = 262.32 Monoclinic, P21 =n ˚ a = 8.2382 (5) A ˚ b = 19.1223 (12) A ˚ c = 9.2209 (6) A  = 114.623 (1). Data collection Bruker APEXII diffractometer Absorption correction: multi-scan (SADABS; Sheldrick, 1996) Tmin = 0.589, Tmax = 1.000. 8830 measured reflections 2292 independent reflections 1523 reflections with I > 2(I) Rint = 0.119. a. Department of Organic Chemistry, Baku State University, Baku, Azerbaijan, and Department of Chemistry, University of Malaya, 50603 Kuala Lumpur, Malaysia Correspondence e-mail: seikweng@um.edu.my b. Received 11 April 2011; accepted 12 April 2011. Refinement R[F 2 > 2(F 2)] = 0.079 wR(F 2) = 0.211 S = 0.99 2292 reflections. 164 parameters H-atom parameters constrained ˚ 3 max = 0.65 e A ˚ 3 min = 0.41 e A. ˚; Key indicators: single-crystal X-ray study; T = 296 K; mean (C–C) = 0.007 A R factor = 0.079; wR factor = 0.211; data-to-parameter ratio = 14.0.. Table 1 ˚ ,  ). Hydrogen-bond geometry (A. The six-membered oxacyclohexene ring of the title compound, C13H14N2O2S, is fused with the benzene ring and the quarternary C atom lies above the plane of the benzene ring ˚ , whereas the methine C atom (which bears the by 0.229 (8) A ˚ . The acetyl substituent) lies below this plane by 0.595 (8) A oxacyclohexene ring is also fused with the sofa-shaped 2,6diazacyclohexanone ring. The methine C atom that belongs to both six-membered rings lies above the mean plane of the ˚ ) by 0.759 (5) A ˚ . In other five atoms (r.m.s. deviation = 0.077 A the crystal, N—H  S hydrogen bonds link adjacent molecules into a linear chain.. D—H  A i. N1—H1  S1 N2—H2  S1ii. D—H. H  A. D  A. D—H  A. 0.88 0.88. 2.49 2.43. 3.324 (3) 3.259 (3). 158 158. Symmetry codes: (i) x þ 1; y þ 1; z þ 1; (ii) x þ 2; y þ 1; z þ 1.. Data collection: APEX2 (Bruker, 2005); cell refinement: SAINT (Bruker, 2005); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: XSEED (Barbour, 2001); software used to prepare material for publication: publCIF (Westrip, 2010).. We thank Baku State University and the University of Malaya for supporting this study.. Related literature For related structures, see: Kettmann & Svetlı´k (1996, 1997); Kurbanova et al. (2009).. Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: XU5193).. References Barbour, L. J. (2001). J. Supramol. Chem. 1, 189–191. Bruker (2005). APEX2 and SAINT. Bruker AXS Inc., Madison, Wisconsin, USA. Kettmann, V. & Svetlı´k, J. (1996). Acta Cryst. C52, 1496–1499. Kettmann, V. & Svetlı´k, J. (1997). Acta Cryst. C53, 1493–1495. Kurbanova, M. M., Kurbanov, A. V., Askerov, R. K., Allakhverdiev, M. A., Khrustalev, V. N. & Magerramov, A. M. (2009). J. Struct. Chem. 50, 505–509. Sheldrick, G. M. (1996). SADABS. University of Go¨ttingen, Germany. Sheldrick, G. M. (2008). Acta Cryst. A64, 112–122. Westrip, S. P. (2010). J. Appl. Cryst. 43, 920–925.. o1156. Kurbanova et al.. doi:10.1107/S1600536811013699. Acta Cryst. (2011). E67, o1156.

(2) supporting information. supporting information Acta Cryst. (2011). E67, o1156. [doi:10.1107/S1600536811013699]. 1-(9-Methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6trien-13-yl)ethanone Malahat M. Kurbanova, Abel M. Maharramov, Aysel B. Novruzova, Atash V. Gurbanov and Seik Weng Ng S1. Comment The title compound, C13H14N2O2S (Scheme I, Fig. 1), is a conformationally restricted dihydropyrimidine analogue of 1,4dihydropyridine-type calcium antagonists; the crystal structures of similar compounds have been reported (Kurbanova et al., 2009; Kettmann & Svetlík, 1996; Kettmann & Svetlík, 1997). Tthe six-membered oxacyclohexene ring that is fused with the benzene ring has the quarternary C atom lying above the plane of the benzene ring and the methine C (which bears the acetyl substituent) lying below this plane. The oxacyclohexene ring is also fused with the sofa-shaped diazacyclcohexane ring; the methine C that belongs to both six-membered rings lies above the mean plane of the other five atoms. Hydrogen bonds of the type N–H···S link adjacent molecules to form a linear chain (Fig. 2). S2. Experimental In round-bottom flask that was fitted with a reflux condenser and a mechanical stirrer, salicylaldehyde (1.25 mol), acetylacetone (1.50 mol), thiocarbamide (1.25 mol), trichloroacetic acid (25 mg) and ethanol (10 ml) were reacted for 3 h. The solid that formed was collected and recrystallized from ethanol, m.p. 514–515 K; yield 80%. S3. Refinement Hydrogen atoms were placed in calculated positions [C–H 0.93 to 0.9 and N–H 0.88 7 Å; U(H) 1.2 to 1.5U(C,N)] and were included in the refinement in the riding model approximation.. Acta Cryst. (2011). E67, o1156. sup-1.

(3) supporting information. Figure 1 Thermal ellipsoid plot (Barbour, 2001) of the hydrogen-bonded dimeric structure of C13H14N2O2 at the 50% probability level; hydrogen atoms are drawn as spheres of arbitrary radius.. Figure 2 Hydrogen-bonded chain structure.. Acta Cryst. (2011). E67, o1156. sup-2.

(4) supporting information 1-(9-Methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca- 2,4,6-trien-13-yl)ethan-1-one Crystal data C13H14N2O2S Mr = 262.32 Monoclinic, P21/n Hall symbol: -P 2yn a = 8.2382 (5) Å b = 19.1223 (12) Å c = 9.2209 (6) Å β = 114.623 (1)° V = 1320.51 (14) Å3 Z=4. F(000) = 552 Dx = 1.319 Mg m−3 Mo Kα radiation, λ = 0.71073 Å Cell parameters from 2832 reflections θ = 2.7–28.3° µ = 0.24 mm−1 T = 296 K Irregular block, colorless 0.40 × 0.30 × 0.20 mm. Data collection Bruker APEXII diffractometer Radiation source: fine-focus sealed tube Graphite monochromator φ and ω scans Absorption correction: multi-scan (SADABS; Sheldrick, 1996) Tmin = 0.589, Tmax = 1.000. 8830 measured reflections 2292 independent reflections 1523 reflections with I > 2σ(I) Rint = 0.119 θmax = 25.0°, θmin = 2.1° h = −9→9 k = −22→21 l = −10→10. Refinement Refinement on F2 Least-squares matrix: full R[F2 > 2σ(F2)] = 0.079 wR(F2) = 0.211 S = 0.99 2292 reflections 164 parameters 0 restraints Primary atom site location: structure-invariant direct methods. Secondary atom site location: difference Fourier map Hydrogen site location: inferred from neighbouring sites H-atom parameters constrained w = 1/[σ2(Fo2) + (0.1282P)2] where P = (Fo2 + 2Fc2)/3 (Δ/σ)max = 0.001 Δρmax = 0.65 e Å−3 Δρmin = −0.41 e Å−3. Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2). S1 O1 O2 N1 H1 N2 H2 C1 C2 C3 H3A H3B H3C. x. y. z. Uiso*/Ueq. 0.70755 (12) 0.6767 (4) 0.6966 (4) 0.6447 (4) 0.5416 0.9280 (4) 1.0075 0.7642 (4) 0.8091 (5) 0.9636 (7) 0.9226 1.0271 1.0417. 0.51631 (6) 0.29345 (19) 0.34703 (14) 0.40871 (16) 0.4296 0.41746 (16) 0.4362 0.4431 (2) 0.2822 (2) 0.2461 (4) 0.2139 0.2210 0.2799. 0.41553 (12) 0.3421 (3) 0.7965 (3) 0.5610 (3) 0.5371 0.5844 (3) 0.5556 0.5272 (4) 0.4611 (5) 0.4534 (6) 0.3655 0.5510 0.4388. 0.0471 (4) 0.0690 (10) 0.0491 (8) 0.0381 (8) 0.046* 0.0398 (8) 0.048* 0.0358 (9) 0.0489 (10) 0.0855 (18) 0.128* 0.128* 0.128*. Acta Cryst. (2011). E67, o1156. sup-3.

(5) supporting information C4 H4A H4B H4C C5 C6 H6 C7 H7 C8 C9 H9 C10 H10 C11 H11 C12 H12 C13. 0.4941 (5) 0.4010 0.5078 0.4633 0.6667 (5) 0.8282 (5) 0.8597 0.9783 (5) 1.0902 0.9989 (6) 1.1601 (7) 1.2577 1.1735 (10) 1.2805 1.0297 (11) 1.0396 0.8736 (8) 0.7766 0.8582 (6). 0.3002 (2) 0.3264 0.2559 0.2927 0.3403 (2) 0.3056 (2) 0.2647 0.35889 (19) 0.3386 0.3797 (2) 0.4052 (2) 0.4100 0.4238 (3) 0.4410 0.4164 (3) 0.4288 0.3917 (2) 0.3869 0.3734 (2). 0.5599 (5) 0.5719 0.6126 0.4486 0.6330 (4) 0.6238 (4) 0.6940 0.6938 (4) 0.7000 0.8581 (4) 0.9698 (5) 0.9445 1.1220 (6) 1.1985 1.1571 (6) 1.2580 1.0492 (5) 1.0752 0.8995 (4). 0.0584 (12) 0.088* 0.088* 0.088* 0.0406 (9) 0.0383 (9) 0.046* 0.0405 (9) 0.049* 0.0472 (11) 0.0716 (15) 0.086* 0.094 (2) 0.113* 0.096 (2) 0.115* 0.0747 (16) 0.090* 0.0500 (11). Atomic displacement parameters (Å2). S1 O1 O2 N1 N2 C1 C2 C3 C4 C5 C6 C7 C8 C9 C10 C11 C12 C13. U11. U22. U33. U12. U13. U23. 0.0296 (6) 0.0578 (18) 0.0670 (18) 0.0286 (15) 0.0265 (16) 0.0246 (18) 0.051 (2) 0.072 (3) 0.053 (3) 0.047 (2) 0.043 (2) 0.036 (2) 0.058 (3) 0.076 (3) 0.115 (5) 0.156 (6) 0.127 (5) 0.075 (3). 0.0510 (7) 0.099 (3) 0.0456 (18) 0.0385 (19) 0.0402 (19) 0.045 (2) 0.053 (3) 0.122 (5) 0.055 (3) 0.037 (2) 0.035 (2) 0.036 (2) 0.029 (2) 0.050 (3) 0.065 (4) 0.061 (4) 0.045 (3) 0.029 (2). 0.0610 (7) 0.0400 (16) 0.0456 (15) 0.0522 (18) 0.0509 (18) 0.0375 (19) 0.046 (2) 0.063 (3) 0.074 (3) 0.043 (2) 0.0365 (18) 0.044 (2) 0.039 (2) 0.055 (3) 0.050 (3) 0.047 (3) 0.054 (3) 0.042 (2). 0.0056 (4) −0.0015 (17) −0.0074 (14) 0.0001 (13) 0.0005 (13) −0.0003 (16) −0.010 (2) 0.025 (3) −0.018 (2) −0.0050 (17) 0.0000 (16) 0.0025 (16) −0.0001 (18) −0.008 (2) −0.010 (4) −0.012 (4) 0.003 (3) −0.001 (2). 0.0192 (5) 0.0104 (14) 0.0341 (13) 0.0218 (13) 0.0144 (13) 0.0130 (14) 0.0228 (19) 0.029 (2) 0.033 (2) 0.0232 (17) 0.0171 (15) 0.0102 (15) 0.0048 (18) −0.007 (2) −0.016 (3) 0.019 (4) 0.038 (3) 0.020 (2). 0.0222 (5) −0.0118 (16) −0.0029 (12) 0.0067 (14) 0.0105 (14) −0.0014 (16) −0.0091 (19) −0.022 (3) −0.010 (2) −0.0016 (16) 0.0004 (16) 0.0059 (16) 0.0003 (16) 0.000 (2) −0.011 (3) −0.015 (3) −0.005 (2) −0.0014 (17). Geometric parameters (Å, º) S1—C1 O1—C2 O2—C13 O2—C5. Acta Cryst. (2011). E67, o1156. 1.685 (4) 1.201 (5) 1.369 (5) 1.429 (4). C4—H4B C4—H4C C5—C6 C6—C7. 0.9600 0.9600 1.520 (5) 1.523 (5). sup-4.

(6) supporting information N1—C1 N1—C5 N1—H1 N2—C1 N2—C7 N2—H2 C2—C3 C2—C6 C3—H3A C3—H3B C3—H3C C4—C5 C4—H4A. 1.324 (5) 1.443 (5) 0.8800 1.322 (4) 1.447 (5) 0.8800 1.475 (6) 1.509 (5) 0.9600 0.9600 0.9600 1.506 (5) 0.9600. C6—H6 C7—C8 C7—H7 C8—C13 C8—C9 C9—C10 C9—H9 C10—C11 C10—H10 C11—C12 C11—H11 C12—C13 C12—H12. 0.9800 1.505 (6) 0.9800 1.369 (6) 1.387 (6) 1.407 (9) 0.9300 1.359 (10) 0.9300 1.342 (8) 0.9300 1.377 (6) 0.9300. C13—O2—C5 C1—N1—C5 C1—N1—H1 C5—N1—H1 C1—N2—C7 C1—N2—H2 C7—N2—H2 N2—C1—N1 N2—C1—S1 N1—C1—S1 O1—C2—C3 O1—C2—C6 C3—C2—C6 C2—C3—H3A C2—C3—H3B H3A—C3—H3B C2—C3—H3C H3A—C3—H3C H3B—C3—H3C C5—C4—H4A C5—C4—H4B H4A—C4—H4B C5—C4—H4C H4A—C4—H4C H4B—C4—H4C O2—C5—N1 O2—C5—C4 N1—C5—C4 O2—C5—C6 N1—C5—C6 C4—C5—C6. 117.1 (3) 126.5 (3) 116.8 116.8 120.9 (3) 119.5 119.5 117.2 (3) 121.9 (3) 120.9 (2) 120.9 (4) 122.2 (4) 116.9 (4) 109.5 109.5 109.5 109.5 109.5 109.5 109.5 109.5 109.5 109.5 109.5 109.5 109.7 (3) 103.5 (3) 110.0 (3) 109.2 (3) 108.4 (3) 116.0 (3). C2—C6—C5 C2—C6—C7 C5—C6—C7 C2—C6—H6 C5—C6—H6 C7—C6—H6 N2—C7—C8 N2—C7—C6 C8—C7—C6 N2—C7—H7 C8—C7—H7 C6—C7—H7 C13—C8—C9 C13—C8—C7 C9—C8—C7 C8—C9—C10 C8—C9—H9 C10—C9—H9 C11—C10—C9 C11—C10—H10 C9—C10—H10 C12—C11—C10 C12—C11—H11 C10—C11—H11 C11—C12—C13 C11—C12—H12 C13—C12—H12 C8—C13—O2 C8—C13—C12 O2—C13—C12. 117.0 (3) 110.5 (3) 105.0 (3) 108.0 108.0 108.0 112.1 (3) 106.0 (3) 109.5 (3) 109.7 109.7 109.7 118.9 (4) 120.3 (3) 120.8 (5) 118.9 (6) 120.6 120.6 119.9 (5) 120.1 120.1 121.3 (6) 119.3 119.3 119.5 (6) 120.2 120.2 122.0 (3) 121.5 (4) 116.5 (5). C7—N2—C1—N1 C7—N2—C1—S1. −6.7 (5) 173.4 (3). C2—C6—C7—N2 C5—C6—C7—N2. 60.7 (4) −66.3 (4). Acta Cryst. (2011). E67, o1156. sup-5.

(7) supporting information C5—N1—C1—N2 C5—N1—C1—S1 C13—O2—C5—N1 C13—O2—C5—C4 C13—O2—C5—C6 C1—N1—C5—O2 C1—N1—C5—C4 C1—N1—C5—C6 O1—C2—C6—C5 C3—C2—C6—C5 O1—C2—C6—C7 C3—C2—C6—C7 O2—C5—C6—C2 N1—C5—C6—C2 C4—C5—C6—C2 O2—C5—C6—C7 N1—C5—C6—C7 C4—C5—C6—C7 C1—N2—C7—C8 C1—N2—C7—C6. −10.3 (5) 169.6 (3) −71.3 (4) 171.3 (3) 47.3 (4) 104.1 (4) −142.7 (4) −15.0 (5) 3.9 (6) −177.7 (4) −116.2 (4) 62.3 (5) 169.3 (3) −71.2 (4) 53.0 (5) −67.8 (3) 51.7 (4) 175.9 (3) −73.8 (4) 45.6 (4). C2—C6—C7—C8 C5—C6—C7—C8 N2—C7—C8—C13 C6—C7—C8—C13 N2—C7—C8—C9 C6—C7—C8—C9 C13—C8—C9—C10 C7—C8—C9—C10 C8—C9—C10—C11 C9—C10—C11—C12 C10—C11—C12—C13 C9—C8—C13—O2 C7—C8—C13—O2 C9—C8—C13—C12 C7—C8—C13—C12 C5—O2—C13—C8 C5—O2—C13—C12 C11—C12—C13—C8 C11—C12—C13—O2. −178.1 (3) 54.9 (4) 93.0 (4) −24.3 (5) −87.1 (4) 155.5 (4) 0.1 (6) −179.8 (4) 0.0 (8) 0.0 (10) −0.1 (9) −178.5 (4) 1.4 (6) −0.2 (6) 179.7 (4) −13.2 (5) 168.4 (4) 0.2 (7) 178.6 (4). Hydrogen-bond geometry (Å, º) D—H···A i. N1—H1···S1 N2—H2···S1ii. D—H. H···A. D···A. D—H···A. 0.88 0.88. 2.49 2.43. 3.324 (3) 3.259 (3). 158 158. Symmetry codes: (i) −x+1, −y+1, −z+1; (ii) −x+2, −y+1, −z+1.. Acta Cryst. (2011). E67, o1156. sup-6.

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[2,7 Dibut­­oxy 8 (4 fluoro­benzo­yl)naphthalen 1 yl](4 fluoro­phen­yl)methanone
In the title compound, C32H30F2O4, the benzene rings of the benzoyl groups make dihedral angles of 74.55 6 and 74.39 7 with the naphthalene ring system.. In the crystal, intra- and
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2 (Prop 2 enyl­oxy)benzamide
Due to the large dihedral angle between the benzene ring and the amide group in 2-propenoxybenzamide, the average plane -1 2 2 of the benzene ring and the propenoxy group of a molecule
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