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Information card for entry 2230956
Preview
| Coordinates | 2230956.cif |
|---|---|
| Structure factors | 2230956.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-(4-Methylphenyl)-1-phenyl-3-(4,5,6,7-tetrahydro-1,2,3-benzoselenadiazol- 4-yl)propan-1-one |
|---|---|
| Formula | C22 H22 N2 O Se |
| Calculated formula | C22 H22 N2 O Se |
| SMILES | [se]1nnc2c1CCC[C@H]2[C@H](c1ccc(cc1)C)CC(=O)c1ccccc1.[se]1nnc2c1CCC[C@@H]2[C@@H](c1ccc(cc1)C)CC(=O)c1ccccc1 |
| Title of publication | 3-(4-Methylphenyl)-1-phenyl-3-(4,5,6,7-tetrahydro-1,2,3-benzoselenadiazol-4-yl)propan-1-one |
| Authors of publication | Muthukumaran, J.; Nishandhini, 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 | 7 |
| Pages of publication | o1660 - o1661 |
| a | 8.1485 ± 0.0009 Å |
| b | 9.7929 ± 0.0009 Å |
| c | 12.1234 ± 0.0013 Å |
| α | 98.707 ± 0.009° |
| β | 96.387 ± 0.009° |
| γ | 94.792 ± 0.009° |
| Cell volume | 945.36 ± 0.17 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 | 0.058 |
| Residual factor for significantly intense reflections | 0.0369 |
| Weighted residual factors for significantly intense reflections | 0.0879 |
| Weighted residual factors for all reflections included in the refinement | 0.0997 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.998 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181231 (current) | 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 2/23/09. |
2230956.cif 2230956.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. |
2230956.cif 2230956.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230956.cif 2230956.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. | 2230956.cif 2230956.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230956.cif 2230956.hkl |
| 23417 | 2011-08-08 | hkl/ Adding Fobs data for the recently deposited coordinates from IUCr. |
2230956.cif 2230956.hkl |
| 23286 | 2011-08-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2230956 via cif-deposit CGI script. |
2230956.cif |
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