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Information card for entry 2232715
Preview
| Coordinates | 2232715.cif |
|---|---|
| Structure factors | 2232715.hkl |
| Original IUCr paper | HTML |
| Chemical name | 7'-Phenyl-5',6',7',7a'-tetrahydrodipiro[indan-2,5'- pyrrolo[1,2-<i>c</i>][1,3]thiazole-6',2''-indan]-1,3,1''-trione |
|---|---|
| Formula | C28 H21 N O3 S |
| Calculated formula | C28 H21 N O3 S |
| SMILES | S1C[C@H]2N(C3(C(=O)c4ccccc4C3=O)[C@@]3(C(=O)c4ccccc4C3)[C@@H]2c2ccccc2)C1.S1C[C@@H]2N(C3(C(=O)c4ccccc4C3=O)[C@]3(C(=O)c4ccccc4C3)[C@H]2c2ccccc2)C1 |
| Title of publication | 7'-Phenyl-5',6',7',7a'-tetrahydrodipiro[indan-2,5'-pyrrolo[1,2-<i>c</i>][1,3]thiazole-6',2''-indan]-1,3,1''-trione |
| Authors of publication | Wei, Ang Chee; Ali, Mohamed Ashraf; Choon, Tan Soo; Quah, Ching Kheng; Fun, Hoong-Kun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 12 |
| Pages of publication | o3218 - o3219 |
| a | 19.3315 ± 0.0006 Å |
| b | 9.6523 ± 0.0003 Å |
| c | 29.9731 ± 0.0008 Å |
| α | 90° |
| β | 127.817 ± 0.002° |
| γ | 90° |
| Cell volume | 4418.1 ± 0.3 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| Space group number | 13 |
| Hermann-Mauguin space group symbol | P 1 2/c 1 |
| Hall space group symbol | -P 2yc |
| Residual factor for all reflections | 0.1302 |
| Residual factor for significantly intense reflections | 0.0664 |
| Weighted residual factors for significantly intense reflections | 0.1312 |
| Weighted residual factors for all reflections included in the refinement | 0.155 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181249 (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 2/23/27. |
2232715.cif 2232715.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. |
2232715.cif 2232715.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232715.cif 2232715.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. | 2232715.cif 2232715.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232715.cif 2232715.hkl |
| 31593 | 2012-01-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2232715 via cif-deposit CGI script. |
2232715.cif |
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Users of the data should acknowledge the original authors of the
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