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Information card for entry 1518891
Preview
| Coordinates | 1518891.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H15 N O2 S |
|---|---|
| Calculated formula | C16 H15 N O2 S |
| SMILES | S1(=O)CCCN(c2ccccc12)C(=O)c1ccccc1 |
| Title of publication | N-Benzoyl-1,5-benzothiazepine and Its S-Oxide as Vasopres-sin Receptor Ligands: Insight into the Active Stereochemistry around the 7-Membered Ring. |
| Authors of publication | Yoneda, Tetsuya; Tabata, Hidetsugu; Tasaka, Tomohiko Tasaka; Oshitari, Tetsuta; Takahashi, Hideyo; Natsugari, Hideaki |
| Journal of publication | Journal of medicinal chemistry |
| Year of publication | 2015 |
| Pages of publication | 150324093458001 |
| a | 9.29143 ± 0.00017 Å |
| b | 10.36338 ± 0.00019 Å |
| c | 14.7858 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1423.73 ± 0.05 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 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 significantly intense reflections | 0.0308 |
| Weighted residual factors for all reflections included in the refinement | 0.0468 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.174 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1518891.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1518891.cif |
| 134350 | 2015-03-25 | cif/ Adding structures of 1518891 via cif-deposit CGI script. |
1518891.cif |
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Users of the data should acknowledge the original authors of the
structural data.