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Information card for entry 2232302
Preview
| Coordinates | 2232302.cif |
|---|---|
| Structure factors | 2232302.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 4'-(4-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 | Brc1ccc(cc1)[C@@H]1CN(C2([C@@]31Cc1ccccc1C3=O)C(=O)c1ccccc1C2=O)C.Brc1ccc(cc1)[C@H]1CN(C2([C@]31Cc1ccccc1C3=O)C(=O)c1ccccc1C2=O)C |
| Title of publication | 4'-(4-Bromophenyl)-1'-methyldispiro[indan-2,2'-pyrrolidine-3',2''-indan]-1,3,1''-trione |
| Authors of publication | Wei, Ang Chee; Ali, Mohamed Ashraf; Ismail, Rusli; Hemamalini, Madhukar; Fun, Hoong-Kun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 11 |
| Pages of publication | o3124 |
| a | 7.8392 ± 0.0001 Å |
| b | 21.5849 ± 0.0005 Å |
| c | 12.7823 ± 0.0003 Å |
| α | 90° |
| β | 98.422 ± 0.001° |
| γ | 90° |
| Cell volume | 2139.55 ± 0.08 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0648 |
| Residual factor for significantly intense reflections | 0.0409 |
| Weighted residual factors for significantly intense reflections | 0.0856 |
| Weighted residual factors for all reflections included in the refinement | 0.0937 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2232302.cif 2232302.hkl |
| 181245 | 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 2/23/23. |
2232302.cif 2232302.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. |
2232302.cif 2232302.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232302.cif 2232302.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. | 2232302.cif 2232302.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232302.cif 2232302.hkl |
| 30957 | 2011-12-12 | ../uploads/cif-deposit/cod/cif Adding structures of 2232302 via cif-deposit CGI script. |
2232302.cif |
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Users of the data should acknowledge the original authors of the
structural data.