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Information card for entry 2234240
Preview
| Coordinates | 2234240.cif |
|---|---|
| Structure factors | 2234240.hkl |
| Original IUCr paper | HTML |
| Chemical name | 7'-Phenyl-1',3',5',6',7',7a'-hexahydrodipiro[acenaphthene-1,5'- pyrrolo[1,2-<i>c</i>]thiazole-6',2''-indane]-2,1''(1<i>H</i>)-dione |
|---|---|
| Formula | C31 H23 N O2 S |
| Calculated formula | C31 H23 N O2 S |
| SMILES | S1C[C@@H]2N([C@@]3(C(=O)c4cccc5cccc3c45)[C@@]3(Cc4ccccc4C3=O)[C@H]2c2ccccc2)C1.S1C[C@H]2N([C@]3(C(=O)c4cccc5cccc3c45)[C@]3(Cc4ccccc4C3=O)[C@@H]2c2ccccc2)C1 |
| Title of publication | 7'-Phenyl-1',3',5',6',7',7a'-hexahydrodipiro[acenaphthylene-1,5'-pyrrolo[1,2-<i>c</i>]thiazole-6',2''-indane]-2,1''(1<i>H</i>)-dione |
| Authors of publication | Wei, Ang Chee; Ali, Mohamed Ashraf; Choon, Tan Soo; Arshad, Suhana; Razak, Ibrahim Abdul |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 4 |
| Pages of publication | o1265 - o1266 |
| a | 8.4054 ± 0.0001 Å |
| b | 11.3716 ± 0.0001 Å |
| c | 23.5194 ± 0.0002 Å |
| α | 90° |
| β | 92.259 ± 0.001° |
| γ | 90° |
| Cell volume | 2246.3 ± 0.04 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 1 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 | 0.0718 |
| Residual factor for significantly intense reflections | 0.0506 |
| Weighted residual factors for significantly intense reflections | 0.1129 |
| Weighted residual factors for all reflections included in the refinement | 0.1237 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181264 (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 2/23/42. |
2234240.cif 2234240.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. |
2234240.cif 2234240.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234240.cif 2234240.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. | 2234240.cif 2234240.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234240.cif 2234240.hkl |
| 55506 | 2012-05-05 | cif/ Adding structures of 2234240 via cif-deposit CGI script. |
2234240.cif |
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Users of the data should acknowledge the original authors of the
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