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Information card for entry 7212346
Preview
Coordinates | 7212346.cif |
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Original paper (by DOI) | HTML |
Common name | 3-Ethoxycarbonyl-2-(4-chlorophenyl)-1,5-dihydro-4,1- benzothiazepine |
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Chemical name | 3-Ethoxycarbonyl-2-(4-chlorophenyl)-1,5-dihydro-4,1-benzothiazepine |
Formula | C19 H19 N O2 S |
Calculated formula | C19 H19 N O2 S |
SMILES | N1C(=C(SCc2ccccc12)C(=O)OCC)c1ccc(cc1)C |
Title of publication | Annular desmotropy of three pairs of seven-membered heterocycles confirmed by X-ray crystallography |
Authors of publication | Holczbauer, Tamás; Fábián, László; Csomós, Péter; Fodor, Lajos; Kálmán, Alajos |
Journal of publication | CrystEngComm |
Year of publication | 2010 |
Journal volume | 12 |
Journal issue | 6 |
Pages of publication | 1712 |
a | 7.7574 ± 0.0001 Å |
b | 11.3316 ± 0.0002 Å |
c | 17.9221 ± 0.0003 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1575.42 ± 0.04 Å3 |
Cell temperature | 93 ± 2 K |
Ambient diffraction temperature | 93 ± 2 K |
Number of distinct elements | 5 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Residual factor for all reflections | 0.0275 |
Residual factor for significantly intense reflections | 0.027 |
Weighted residual factors for significantly intense reflections | 0.0697 |
Weighted residual factors for all reflections included in the refinement | 0.0699 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
Diffraction radiation wavelength | 1.54187 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7212346.html
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