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Information card for entry 2237547
Preview
| Coordinates | 2237547.cif |
|---|---|
| Structure factors | 2237547.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 1'-(1,3-Diphenyl-1<i>H</i>-pyrazol-4-yl)-1''-methyl-2',3',5',6',7',7a'-octahydro-1'<i>H</i>-dispiro[1-benzopyran-3,2'-pyrrolizine-3',3''-indoline]-2'',4-dione |
|---|---|
| Formula | C38 H32 N4 O3 |
| Calculated formula | C38 H32 N4 O3 |
| SMILES | c1ccccc1c1c(cn(c2ccccc2)n1)[C@@H]1[C@H]2CCCN2[C@@]2(c3ccccc3N(C)C2=O)[C@]21C(=O)c1ccccc1OC2.c1ccccc1c1c(cn(c2ccccc2)n1)[C@H]1[C@@H]2CCCN2[C@]2(c3ccccc3N(C)C2=O)[C@@]21C(=O)c1ccccc1OC2 |
| Title of publication | 1'-(1,3-Diphenyl-1<i>H</i>-pyrazol-4-yl)-1''-methyl-2',3',5',6',7',7a'-octahydro-1'<i>H</i>-dispiro[1-benzopyran-3,2'-pyrrolizine-3',3''-indoline]-2'',4-dione |
| Authors of publication | Jagadeesan, G.; Sethusankar, K.; Kathirvelan, D.; Haribabu, J.; Reddy, B. S. R. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 3 |
| Pages of publication | o317 |
| a | 10.824 ± 0.0003 Å |
| b | 10.8382 ± 0.0003 Å |
| c | 13.9127 ± 0.0004 Å |
| α | 70.29 ± 0.001° |
| β | 88.946 ± 0.002° |
| γ | 73.578 ± 0.001° |
| Cell volume | 1468.47 ± 0.07 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0946 |
| Residual factor for significantly intense reflections | 0.0554 |
| Weighted residual factors for significantly intense reflections | 0.1439 |
| Weighted residual factors for all reflections included in the refinement | 0.1664 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| 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. |
2237547.cif 2237547.hkl |
| 181297 | 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 2/23/75. |
2237547.cif 2237547.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. |
2237547.cif 2237547.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. |
2237547.cif 2237547.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237547.cif 2237547.hkl |
| 78843 | 2013-04-02 | cif/ Adding structures of 2237547 via cif-deposit CGI script. |
2237547.cif |
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Users of the data should acknowledge the original authors of the
structural data.