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Information card for entry 2236274
Preview
| Coordinates | 2236274.cif |
|---|---|
| Structure factors | 2236274.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (3'<i>R</i>)-3'-Benzyl-2',3'-dihydro-1<i>H</i>-spiro[indole-3,1'- naphtho[2,3-<i>c</i>]pyrrole]-2,4',9'-trione |
|---|---|
| Formula | C26 H18 N2 O3 |
| Calculated formula | C26 H18 N2 O3 |
| SMILES | O=C1C2=C(C(=O)c3c1cccc3)[C@]1(N[C@H]2Cc2ccccc2)c2ccccc2NC1=O.O=C1C2=C(C(=O)c3c1cccc3)[C@@]1(N[C@@H]2Cc2ccccc2)c2ccccc2NC1=O |
| Title of publication | (3'<i>R</i>)-3'-Benzyl-2',3'-dihydro-1<i>H</i>-spiro[indole-3,1'-naphtho[2,3-<i>c</i>]pyrrole]-2,4',9'-trione |
| Authors of publication | Sharma, Garima; Kumar, S. Vasanth; Wahab, Habibah A.; Rosli, Mohd Mustaqim; Fun, Hoong-Kun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 9 |
| Pages of publication | o2769 - o2770 |
| a | 10.2317 ± 0.0004 Å |
| b | 26.2823 ± 0.0008 Å |
| c | 7.8406 ± 0.0003 Å |
| α | 90° |
| β | 109.122 ± 0.002° |
| γ | 90° |
| Cell volume | 1992.1 ± 0.13 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 1 K |
| Number of distinct elements | 4 |
| 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 | 0.1204 |
| Residual factor for significantly intense reflections | 0.0644 |
| Weighted residual factors for significantly intense reflections | 0.1505 |
| Weighted residual factors for all reflections included in the refinement | 0.1775 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| 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. |
2236274.cif 2236274.hkl |
| 181284 | 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 2/23/62. |
2236274.cif 2236274.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. |
2236274.cif 2236274.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236274.cif 2236274.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2236274.cif 2236274.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236274.cif 2236274.hkl |
| 69843 | 2012-12-21 | cif/ Adding structures of 2236274 via cif-deposit CGI script. |
2236274.cif |
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Users of the data should acknowledge the original authors of the
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