Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2240724
Preview
| Coordinates | 2240724.cif |
|---|---|
| Structure factors | 2240724.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1'-(2-Methylpropyl)-2,3-dihydrospiro[1-benzothiopyran-4,4'-imidazolidine]-2',5'-dione |
|---|---|
| Formula | C15 H18 N2 O2 S |
| Calculated formula | C15 H18 N2 O2 S |
| SMILES | S1CCC2(NC(=O)N(C2=O)CC(C)C)c2ccccc12 |
| Title of publication | Crystal structure of 1'-(2-methylpropyl)-2,3-dihydrospiro[1-benzothiopyran-4,4'-imidazolidine]-2',5'-dione |
| Authors of publication | Theodore, Cynthia E.; Naveen, S.; Benaka Prasad, S. B.; Madaiah, M.; Ananda Kumar, C. S.; Lokanath, N. K. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 9 |
| Pages of publication | o1043 - o1044 |
| a | 13.279 ± 0.003 Å |
| b | 9.939 ± 0.003 Å |
| c | 13.264 ± 0.003 Å |
| α | 90° |
| β | 118.56 ± 0.01° |
| γ | 90° |
| Cell volume | 1537.6 ± 0.7 Å3 |
| Cell temperature | 296 K |
| Ambient diffraction temperature | 296 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 | 0.0759 |
| Residual factor for significantly intense reflections | 0.0657 |
| Weighted residual factors for significantly intense reflections | 0.1814 |
| Weighted residual factors for all reflections included in the refinement | 0.1953 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181907 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/07 |
2240724.cif 2240724.hkl |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
2240724.cif 2240724.hkl |
| 136883 | 2015-05-18 | cif/ hkl/ Adding structures of 2240724 via cif-deposit CGI script. |
2240724.cif 2240724.hkl |
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.