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Information card for entry 2013951
Preview
Coordinates | 2013951.cif |
---|---|
Structure factors | 2013951.hkl |
Original IUCr paper | HTML |
Chemical name | (2RS,4RS)-N-Acetyl-2,3,4,5-tetrahydro-2,4-diphenyl-1,5-benzothiazepine |
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Formula | C23 H21 N O S |
Calculated formula | C23 H21 N O S |
SMILES | S1[C@H](C[C@@H](N(c2ccccc12)C(=O)C)c1ccccc1)c1ccccc1.S1[C@@H](C[C@H](N(c2ccccc12)C(=O)C)c1ccccc1)c1ccccc1 |
Title of publication | Molecular conformation and supramolecular aggregation in four 2,3,4,5-tetrahydro-3,4-diphenylbenzothiazepines |
Authors of publication | Muthukumar, Manivannan; Thanikasalam, Kanagasabapathy; Mohamed, E. Mothi; Low, John N.; Glidewell, Christopher |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 2004 |
Journal volume | 60 |
Journal issue | 6 |
Pages of publication | o421 - o426 |
a | 20.3579 ± 0.0004 Å |
b | 8.3014 ± 0.0001 Å |
c | 22.2513 ± 0.0004 Å |
α | 90° |
β | 93.865 ± 0.001° |
γ | 90° |
Cell volume | 3751.9 ± 0.11 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 2 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.121 |
Residual factor for significantly intense reflections | 0.0546 |
Weighted residual factors for significantly intense reflections | 0.1046 |
Weighted residual factors for all reflections included in the refinement | 0.1252 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
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Users of the data should acknowledge the original authors of the
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