Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2240980
Preview
| Coordinates | 2240980.cif |
|---|---|
| Structure factors | 2240980.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Methyl 7-phenyl-6a,7,7a,8,9,10-hexahydro-6<i>H</i>,11a<i>H</i>-thiochromeno[3,4-<i>b</i>]pyrrolizine-6a-carboxylate |
|---|---|
| Formula | C22 H23 N O2 S |
| Calculated formula | C22 H23 N O2 S |
| Title of publication | Crystal structure of methyl 7-phenyl-6a,7,7a,8,9,10-hexahydro-6<i>H</i>,11a<i>H</i>-thiochromeno[3,4-<i>b</i>]pyrrolizine-6a-carboxylate |
| Authors of publication | Savithri, M. P.; Suresh, M.; Raghunathan, R.; Raja, R.; SubbiahPandi, A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 8 |
| Pages of publication | o627 - o628 |
| a | 9.5184 ± 0.0004 Å |
| b | 10.4041 ± 0.0005 Å |
| c | 10.6923 ± 0.0004 Å |
| α | 81.27 ± 0.002° |
| β | 66.626 ± 0.002° |
| γ | 74.385 ± 0.002° |
| Cell volume | 934.88 ± 0.07 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0601 |
| Residual factor for significantly intense reflections | 0.0409 |
| Weighted residual factors for significantly intense reflections | 0.0983 |
| Weighted residual factors for all reflections included in the refinement | 0.1121 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2240980.cif 2240980.hkl |
| 181909 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/09 |
2240980.cif 2240980.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. |
2240980.cif 2240980.hkl |
| 153037 | 2015-08-07 | cif/ hkl/ Adding structures of 2240980 via cif-deposit CGI script. |
2240980.cif 2240980.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.