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Information card for entry 2239398
Preview
| Coordinates | 2239398.cif |
|---|---|
| Structure factors | 2239398.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Methyl 3'-(2,5-dimethylbenzyl)-1'-methyl-2-oxo-4'-phenylspiro[indoline-3,2'-pyrrolidine]-3'-carboxylate chloroform monosolvate |
|---|---|
| Formula | C30 H31 Cl3 N2 O3 |
| Calculated formula | C30 H31 Cl3 N2 O3 |
| SMILES | c1ccccc1[C@H]1CN([C@@]2(C(=O)Nc3ccccc23)[C@]1(Cc1cc(ccc1C)C)C(=O)OC)C.C(Cl)(Cl)Cl.c1ccccc1[C@@H]1CN([C@]2(C(=O)Nc3ccccc23)[C@@]1(Cc1cc(ccc1C)C)C(=O)OC)C.C(Cl)(Cl)Cl |
| Title of publication | Methyl 3'-(2,5-dimethylbenzyl)-1'-methyl-2-oxo-4'-phenylspiro[indoline-3,2'-pyrrolidine]-3'-carboxylate chloroform monosolvate |
| Authors of publication | Karthikeyan, S.; Narayanan, P.; Sethusankar, K.; Devaraj, Anthonisamy; Bakthadoss, Manickam |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 3 |
| Pages of publication | o377 - o378 |
| a | 12.9164 ± 0.0004 Å |
| b | 17.6167 ± 0.0005 Å |
| c | 12.4548 ± 0.0005 Å |
| α | 90° |
| β | 98.135 ± 0.002° |
| γ | 90° |
| Cell volume | 2805.5 ± 0.16 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 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 | 0.0951 |
| Residual factor for significantly intense reflections | 0.0522 |
| Weighted residual factors for significantly intense reflections | 0.1352 |
| Weighted residual factors for all reflections included in the refinement | 0.1613 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
| 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. |
2239398.cif 2239398.hkl |
| 181893 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/93. |
2239398.cif 2239398.hkl |
| 181312 | 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 2/23/93. |
2239398.cif 2239398.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. |
2239398.cif 2239398.hkl |
| 110681 | 2014-04-19 | cif/ hkl/ Adding structures of 2239398 via cif-deposit CGI script. |
2239398.cif 2239398.hkl |
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Users of the data should acknowledge the original authors of the
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