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Information card for entry 2231094
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| Coordinates | 2231094.cif |
|---|---|
| Structure factors | 2231094.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 1-(2-Naphthyl)-3-phenyl-3-(4,5,6,7-tetrahydro-1,2,3-benzoselenadiazol- 4-yl)propan-1-one |
|---|---|
| Formula | C25 H22 N2 O Se |
| Calculated formula | C25 H22 N2 O Se |
| SMILES | [se]1nnc2c1CCC[C@H]2[C@H](c1ccccc1)CC(=O)c1cc2c(cc1)cccc2.[se]1nnc2c1CCC[C@@H]2[C@@H](c1ccccc1)CC(=O)c1cc2c(cc1)cccc2 |
| Title of publication | 1-(2-Naphthyl)-3-phenyl-3-(4,5,6,7-tetrahydro-1,2,3-benzoselenadiazol-4-yl)propan-1-one |
| Authors of publication | Muthukumaran, J.; Nachiappan, M.; Chitra, S.; Manisankar, P.; Bhattacharya, Suman; Muthusubramanian, S.; Krishna, R.; Jeyakanthan, J. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 8 |
| Pages of publication | o2010 - o2011 |
| a | 8.06 ± 0.0004 Å |
| b | 10.1215 ± 0.0005 Å |
| c | 13.0827 ± 0.0006 Å |
| α | 81.479 ± 0.004° |
| β | 76.478 ± 0.004° |
| γ | 82.087 ± 0.004° |
| Cell volume | 1020.33 ± 0.09 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 | 0.0564 |
| Residual factor for significantly intense reflections | 0.0375 |
| Weighted residual factors for significantly intense reflections | 0.0871 |
| Weighted residual factors for all reflections included in the refinement | 0.0961 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.007 |
| 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. |
2231094.cif 2231094.hkl |
| 181232 | 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 2/23/10. |
2231094.cif 2231094.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. |
2231094.cif 2231094.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231094.cif 2231094.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2231094.cif 2231094.hkl |
| 27511 | 2011-10-06 | hkl/ Committing assigned Fobs data for the recently deposited coordinates from IUCr journals. |
2231094.cif 2231094.hkl |
| 26996 | 2011-09-29 | ../uploads/cif-deposit/cod/cif Adding structures of 2231094 via cif-deposit CGI script. |
2231094.cif |
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Users of the data should acknowledge the original authors of the
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