Information card for entry 7212345
| Common name |
(R*)-3-Ethoxycarbonyl-2-phenyl-3,5-dihydro-4,1-benzothiazepine |
| Chemical name |
(R*)-3-Ethoxycarbonyl-2-phenyl-3,5-dihydro-4,1-benzothiazepine |
| Formula |
C18 H17 N O2 S |
| Calculated formula |
C18 H17 N O2 S |
| SMILES |
N1=C(C(SCc2ccccc12)C(=O)OCC)c1ccccc1 |
| 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 |
8.5761 ± 0.0011 Å |
| b |
9.754 ± 0.0011 Å |
| c |
10.788 ± 0.0014 Å |
| α |
65.345 ± 0.003° |
| β |
73.471 ± 0.003° |
| γ |
72.509 ± 0.003° |
| Cell volume |
768.95 ± 0.17 Å3 |
| Cell temperature |
140 ± 2 K |
| Ambient diffraction temperature |
140 ± 2 K |
| Number of distinct elements |
5 |
| Space group number |
2 |
| Hermann-Mauguin space group symbol |
P -1 |
| Hall space group symbol |
-P 1 |
| Residual factor for all reflections |
0.0307 |
| Residual factor for significantly intense reflections |
0.0294 |
| Weighted residual factors for significantly intense reflections |
0.0742 |
| Weighted residual factors for all reflections included in the refinement |
0.0751 |
| Goodness-of-fit parameter for all reflections included in the refinement |
1.094 |
| Diffraction radiation wavelength |
0.56089 Å |
| Diffraction radiation type |
AgKα |
| Has coordinates |
Yes |
| Has disorder |
No |
| Has Fobs |
No |
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The link is:
https://www.crystallography.net/7212345.html
