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Information card for entry 2241263
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| Coordinates | 2241263.cif |
|---|---|
| Structure factors | 2241263.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3'-(1<i>H</i>-Indole-3-carbonyl)-1'-methyl-2-oxo-4'-(4-oxo-4<i>H</i>-chromen-3-yl)spiro[indoline-3,2'-pyrrolidine]-3'-carbonitrile |
|---|---|
| Formula | C31 H22 N4 O4 |
| Calculated formula | C31 H22 N4 O4 |
| SMILES | c1c(c(=O)c2c(cccc2)o1)[C@H]1[C@@](C#N)([C@]2(C(=O)Nc3ccccc23)N(C1)C)C(=O)c1c2ccccc2[nH]c1.c1c(c(=O)c2c(cccc2)o1)[C@@H]1[C@](C#N)([C@@]2(C(=O)Nc3ccccc23)N(C1)C)C(=O)c1c2ccccc2[nH]c1 |
| Title of publication | Crystal structure of 3'-(1<i>H</i>-indole-3-carbonyl)-1'-methyl-2-oxo-4'-(4-oxo-4<i>H</i>-chromen-3-yl)spiro[indoline-3,2'-pyrrolidine]-3'-carbonitrile |
| Authors of publication | Savithri, M. P.; Raja, R.; Kathirvelan, D.; Reddy, B. S. R.; SubbiahPandi, A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 11 |
| Pages of publication | o898 - o899 |
| a | 13.0401 ± 0.0005 Å |
| b | 14.9139 ± 0.0006 Å |
| c | 13.7161 ± 0.0005 Å |
| α | 90° |
| β | 112.603 ± 0.002° |
| γ | 90° |
| Cell volume | 2462.6 ± 0.17 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0697 |
| Residual factor for significantly intense reflections | 0.0487 |
| Weighted residual factors for significantly intense reflections | 0.1208 |
| Weighted residual factors for all reflections included in the refinement | 0.1323 |
| 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 |
|---|---|---|---|
| 181913 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/12. |
2241263.cif 2241263.hkl |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
2241263.cif 2241263.hkl |
| 169986 | 2015-11-04 | cif/ hkl/ Adding structures of 2241263 via cif-deposit CGI script. |
2241263.cif 2241263.hkl |
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Users of the data should acknowledge the original authors of the
structural data.