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Information card for entry 2237935
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| Coordinates | 2237935.cif |
|---|---|
| Structure factors | 2237935.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 4'-(4-Fluorophenyl)-1'-methyldispiro[indan-2,2'-pyrrolidine-3',2''-indan]-1,3,1''-trione methanol hemisolvate |
|---|---|
| Formula | C29.5 H26 F N O5.5 |
| Calculated formula | C29.5 H26 F N O5.5 |
| SMILES | Fc1ccc([C@H]2[C@]3(C(=O)c4cc(OC)c(OC)cc4C3)C3(N(C2)C)C(=O)c2ccccc2C3=O)cc1.Fc1ccc([C@@H]2[C@@]3(C(=O)c4cc(OC)c(OC)cc4C3)C3(N(C2)C)C(=O)c2ccccc2C3=O)cc1.OC |
| Title of publication | 4'-(4-Fluorophenyl)-1'-methyldispiro[indane-2,2'-pyrrolidine-3',2''-indane]-1,3,1''-trione methanol hemisolvate |
| Authors of publication | Ali, Mohamed Ashraf; Manogaran, Elumalai; Choon, Tan Soo; Rosli, Mohd Mustaqim; Razak, Ibrahim Abdul |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 5 |
| Pages of publication | o746 - o747 |
| a | 14.6385 ± 0.0006 Å |
| b | 12.5099 ± 0.0006 Å |
| c | 26.2017 ± 0.001 Å |
| α | 90° |
| β | 92.645 ± 0.001° |
| γ | 90° |
| Cell volume | 4793.1 ± 0.4 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 | 0.0736 |
| Residual factor for significantly intense reflections | 0.049 |
| Weighted residual factors for significantly intense reflections | 0.1324 |
| Weighted residual factors for all reflections included in the refinement | 0.1474 |
| 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. |
2237935.cif 2237935.hkl |
| 181301 | 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 2/23/79. |
2237935.cif 2237935.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. |
2237935.cif 2237935.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2237935.cif 2237935.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237935.cif 2237935.hkl |
| 86623 | 2013-07-11 | cif/ Adding structures of 2237935 via cif-deposit CGI script. |
2237935.cif |
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Users of the data should acknowledge the original authors of the
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