Information card for entry 1557592
Common name |
(-)-(2S,3R) |
Formula |
C16 H15 N O3 S |
Calculated formula |
C16 N O3 S |
SMILES |
S1[C@H]([C@H](O)C(=O)Nc2c1cccc2)c1ccc(OC)cc1 |
Title of publication |
Enantiomer Associations in the Crystal Structures of Racemic and (2S,3R)-(-)-3-Hydroxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5- benzothiazepin-4(5H)-one |
Authors of publication |
Marthi, Karalin; Larsen, Sine; Acs, Maria; Jaszay, Zsuzsa; Fogassy, Elemer |
Journal of publication |
Acta Chemica Scandinavica |
Year of publication |
1996 |
Journal volume |
50 |
Pages of publication |
906 - 913 |
a |
24.726 ± 0.003 Å |
b |
5.2426 ± 0.0005 Å |
c |
12.0726 ± 0.0012 Å |
α |
90° |
β |
112.979 ± 0.009° |
γ |
90° |
Cell volume |
1440.8 ± 0.3 Å3 |
Ambient diffraction temperature |
110 K |
Number of distinct elements |
5 |
Space group number |
5 |
Hermann-Mauguin space group symbol |
C 1 2 1 |
Hall space group symbol |
C 2y |
Residual factor for significantly intense reflections |
0.027 |
Diffraction radiation probe |
x-ray |
Diffraction radiation wavelength |
1.5418 Å |
Diffraction radiation type |
CuKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
No |
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The link is:
https://www.crystallography.net/1557592.html