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Information card for entry 2238173
Preview
| Coordinates | 2238173.cif |
|---|---|
| Structure factors | 2238173.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 6-(4-Methoxyphenyl)-6a-nitro-6,6a,6b,7,8,9,10,12a-octahydrospiro[chromeno[3,4-<i>a</i>]indolizine-12,3'-indolin]-2'-one |
|---|---|
| Formula | C29 H27 N3 O5 |
| Calculated formula | C29 H27 N3 O5 |
| SMILES | COc1ccc(cc1)[C@@H]1[C@@]2([C@H](c3ccccc3O1)[C@@]1(c3ccccc3NC1=O)N1[C@H]2CCCC1)N(=O)=O.COc1ccc(cc1)[C@H]1[C@]2([C@@H](c3ccccc3O1)[C@]1(c3ccccc3NC1=O)N1[C@@H]2CCCC1)N(=O)=O |
| Title of publication | 6-(4-Methoxyphenyl)-6a-nitro-6,6a,6b,7,8,9,10,12a-octahydrospiro[chromeno[3,4-<i>a</i>]indolizine-12,3'-indolin]-2'-one |
| Authors of publication | Devi, Seenivasan Karthiga; Srinivasan, Thothadri; Rao, Jonnalagadda Naga Siva; Raghunathan, Raghavachary; Velmurugan, Devadasan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 7 |
| Pages of publication | o1047 |
| a | 9.3438 ± 0.0003 Å |
| b | 11.3626 ± 0.0004 Å |
| c | 13.5713 ± 0.0004 Å |
| α | 68.687 ± 0.001° |
| β | 88.284 ± 0.001° |
| γ | 66.757 ± 0.001° |
| Cell volume | 1222.49 ± 0.07 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0503 |
| Residual factor for significantly intense reflections | 0.0421 |
| Weighted residual factors for significantly intense reflections | 0.111 |
| Weighted residual factors for all reflections included in the refinement | 0.1191 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| 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. |
2238173.cif 2238173.hkl |
| 181303 | 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 2/23/81. |
2238173.cif 2238173.hkl |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2238173.cif 2238173.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. |
2238173.cif 2238173.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2238173.cif 2238173.hkl |
| 87420 | 2013-08-27 | cif/ Adding structures of 2238173 via cif-deposit CGI script. |
2238173.cif |
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Users of the data should acknowledge the original authors of the
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