Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2238434
Preview
| Coordinates | 2238434.cif |
|---|---|
| Structure factors | 2238434.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-[(1,3-Benzothiazol-2-yl)iminomethyl]-6-methoxyphenol |
|---|---|
| Formula | C15 H12 N2 O2 S |
| Calculated formula | C15 H12 N2 O2 S |
| SMILES | COc1cccc(c1O)/C=N/c1nc2c(s1)cccc2 |
| Title of publication | 2-[(1,3-Benzothiazol-2-yl)iminomethyl]-6-methoxyphenol: a new monoclinic polymorph |
| Authors of publication | Affan, Md. Abu; Jessop, Philip G.; Salam, Md. Abdus; Halim, Siti Nadiah Binti Abdul; Tiekink, Edward R. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 8 |
| Pages of publication | o1273 |
| a | 11.6697 ± 0.0011 Å |
| b | 6.025 ± 0.0006 Å |
| c | 18.6441 ± 0.0018 Å |
| α | 90° |
| β | 94.346 ± 0.001° |
| γ | 90° |
| Cell volume | 1307.1 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0488 |
| Residual factor for significantly intense reflections | 0.0364 |
| Weighted residual factors for significantly intense reflections | 0.0875 |
| Weighted residual factors for all reflections included in the refinement | 0.0953 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2238434.cif 2238434.hkl |
| 181306 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/84. |
2238434.cif 2238434.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2238434.cif 2238434.hkl |
| 89416 | 2013-10-25 | cif/ (saulius@koala.ibt.lt) Adding links pointing to FOBS data to the recently deposited structures from IUCr. |
2238434.cif 2238434.hkl |
| 89414 | 2013-10-24 | cod/ (saulius@koala.ibt.lt) Adding FOBS data for the recently deposited IUCr structures. |
2238434.cif 2238434.hkl |
| 88292 | 2013-09-04 | cif/ Adding structures of 2238434 via cif-deposit CGI script. |
2238434.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.