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Information card for entry 2236281
Preview
| Coordinates | 2236281.cif |
|---|---|
| Structure factors | 2236281.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 4'-(3-Bromophenyl)-1'-methyldispiro[indan-2,2'-pyrrolidine-3',2''-indan]- 1,3,1''-trione |
|---|---|
| Formula | C27 H20 Br N O3 |
| Calculated formula | C27 H20 Br N O3 |
| SMILES | Brc1cccc([C@H]2[C@@]3(C4(N(C2)C)C(=O)c2ccccc2C4=O)C(=O)c2ccccc2C3)c1.Brc1cccc([C@@H]2[C@]3(C4(N(C2)C)C(=O)c2ccccc2C4=O)C(=O)c2ccccc2C3)c1 |
| Title of publication | 4'-(3-Bromophenyl)-1'-methyldispiro[indan-2,2'-pyrrolidine-3',2''-indan]-1,3,1''-trione |
| 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 | 10 |
| Pages of publication | o2907 - o2908 |
| a | 8.3998 ± 0.0001 Å |
| b | 11.2082 ± 0.0002 Å |
| c | 12.4816 ± 0.0002 Å |
| α | 112.004 ± 0.001° |
| β | 96.85 ± 0.001° |
| γ | 93.191 ± 0.001° |
| Cell volume | 1075.28 ± 0.03 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 1 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 | 0.0309 |
| Residual factor for significantly intense reflections | 0.0278 |
| Weighted residual factors for significantly intense reflections | 0.0737 |
| Weighted residual factors for all reflections included in the refinement | 0.0752 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| 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. |
2236281.cif 2236281.hkl |
| 181284 | 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 2/23/62. |
2236281.cif 2236281.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. |
2236281.cif 2236281.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236281.cif 2236281.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. | 2236281.cif 2236281.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236281.cif 2236281.hkl |
| 69850 | 2012-12-21 | cif/ Adding structures of 2236281 via cif-deposit CGI script. |
2236281.cif |
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Users of the data should acknowledge the original authors of the
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