[PDF] Top 20 Redetermination and H atom refinement of (S) (+) ibuprofen
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Redetermination and H atom refinement of (S) (+) ibuprofen
... racemic ibuprofen (IBP), (I), has been well described both by X-ray diffraction at 298 K (McConnell, 1974) and single-crystal pulsed neutron diffraction at 100 K (Shankland et ... See full document
18
Redetermination of the crystal structure of K2Hg(SCN)4
... 1.665 (3) A ˚ ] and C—N [1.153 (5), 1.152 (4) A˚] distances are comparable as well [S—C: 1.62 (2), C—N: 1.18 (3) A ˚ ] (Beau- champ & Goutier, 1972) [S—C: 1.657 (4)–1.675 (3) A ˚ , C—N: 1.140 (4)–1.145 ... See full document
7
Absolute configuration of N [(R) 3 methyl 2 butyl] (S) 2 (6 methoxy 2 naphthyl)propionamide
... structure refinement does not allow us to determine reliably the absolute ...an S configuration and the chirality of C15A and C15B, deduced from the torsional angles, is ... See full document
12
Redetermination of the crystal structure of bis(tri 2 pyridylamine)iron(II) bis(perchlorate), and a new refinement of the isotypic nickel(II) analogue: treatment of the perchlorate anion disorder
... integer in each case (Fig. 3). In the second substructure, the two hydrogen bonds having atom O13 as the acceptor, link the ions into a sheet lying parallel to (101); see Fig. 4. The combination of the [001] chain ... See full document
17
Redetermination of the crystal structure of NbF4
... Nb atom resides on Wyckoff position 2a (site symmetry 4/mmm) and is octahe- dron-like coordinated by six fluorine atoms of which four are bridging to further octahedra, thus corner-sharing connections are ... See full document
5
A resonance assisted intramolecular hydrogen bond in compounds containing 2 hydroxy 3,5 dinitrobenzoic acid and its various deprotonated forms: redetermination of several related structures
... A large number of structural determinations of compounds containing 2-hydroxy-3,5-dinitrobenzoic acid (I) and its various deprotonated forms, 2-hydroxy-3,5-dinitrobenzoate (II) or 2-carboxy-4,6-dinitrophenolate (III), ... See full document
70
Redetermination of the crystal structure of bis(tri 2 pyridylamine)iron(II) bis(perchlorate), and a new refinement of the isotypic nickel(II) analogue : treatment of the perchlorate anion disorder
... integer in each case (Fig. 3). In the second substructure, the two hydrogen bonds having atom O13 as the acceptor, link the ions into a sheet lying parallel to (101); see Fig. 4. The combination of the [001] chain ... See full document
17
Redetermination of (E) N,N′ bis(4 bromophenyl)formamidine
... In comprison with the previous structural study [Anulewicz et al. (1991). Pol. J. Chem. 65, 465–471], for which only the coordinates of all non-H atoms and of some H atoms were reported, the current ... See full document
8
Crystal structure of the Anderson type heteropolyoxometalate; K2[H7CrIIIMo6O24]·8H2O: a redetermination revealing the position of the extra H atom in the polyanion
... The positional disordered model in the previous report (Lee, 2007) showed unreasonable BVS values. The calculated BVS for the O5B and O16B atoms are 1.62 and 1.57 v.u., respectively, if the valence of the O—H bond ... See full document
12
N Methylbenzimidazole N methylbenzimidazolium hexafluorophosphate
... from atom N3, a symmetry-related N3 atom is ...the H atom displays symmetry-induced disorder (see refinement details and ...2). Atom N3 turns out to be protonated in 50% of the ... See full document
11
An independent refinement of H atom coordinates from laboratory X ray powder data in tetraformaltrisazine
... It is evident (Fig. 1) that tetraformaltrisazine is a hexaaza- derivative of decalin, in which all four H atoms attached to N atoms are in axial positions, forming eight hydrogen bonds around one molecule (Fig. 2 ... See full document
5
Naphthalene 1,8 diamine–2 (pyrimidin 2 yl) 1H perimidine (2/1)
... literature (Batsanov et al., 2001; Llamas-Saiz et al., 1991; Basaran et al., 1993). In particular, the title compound is the second example of a perimidine bearing a pyrimidine ring at C11 with the two N atoms in ortho ... See full document
13
Bis[4 nitro N (quinolin 8 yl)benzenesulfonamidato κ2N,N′]copper(II)
... Geometry . All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the ... See full document
7
(η5 Cyclopentadienyl)(η6 1,2 dichlorobenzene)iron(II) hexafluorophosphate
... Data collection: X-AREA (Stoe & Cie, 2001); cell re®nement: X-AREA; data reduction: X-RED (Stoe & Cie, 2001); program(s) used to solve structure: X-STEP32 (Stoe & Cie, 2001) and SHELXS97 (Sheldrick, ... See full document
10
2,3 Bis(bromomethyl) 1 methoxy 4 nitrobenzene
... 1,2-Bis(bromomethyl)benzene and its derivatives are important building blocks in supramolecular chemistry (Wu et al., 2002). In this paper, we report the crystal structure of the title compound, (I) (Fig. 1). The bond ... See full document
8
8 (4 Methoxyphenyl) 3,5 bis[(E) 1 (4 methoxyphenyl)methylidene] 1,2,3,5,6,7 hexahydrodicyclopenta[b,e]pyridine
... In the solid state, the central tricyclic core is close to planar, with a maximum deviation from the least squares plane of 0.1454 (19) AÊ for the methylene atom C10. The angles between the least-squares planes of ... See full document
11
A potential synthon for models of vanadium haloperoxidase: (3,5 dimethylpyrazole)bis[2 hydroxy 2 methylbutanoato(1–)]oxovanadium(IV)
... The axial tert--hydroxy acid is enantiomerically disor- dered, with populations for the two isomers re®ned and then ®xed at 0.75 (R isomer in the asymmetric unit) and 0.25 (S isomer in the asymmetric unit). The ... See full document
12
The crystal structures of 3 O benzyl 1,2 O isopropylidene 5 O methanesulfonyl 6 O triphenylmethyl α D glucofuranose and its azide displacement product
... OD, 2015) for (3); CrysAlis PRO (Agilent, 2015) for (4). Program(s) used to solve structure: SHELXT2014/7 (Sheldrick, 2015a) for (3); SIR97 (Altomare et al., 1999) for (4). Program(s) used to refine ... See full document
22
trans Bis(carbazol 3 ylethynyl)bis(tri n butylphosphine)platinum(II)
... Geometry . All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the ... See full document
11
Bis(2 pyridiniomethyleneaminoguanidinium) trans tetraaquadichloronickel(II) dichloride tetrahydrate
... Geometry . All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the ... See full document
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