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Information card for entry 2236665
Preview
| Coordinates | 2236665.cif |
|---|---|
| Structure factors | 2236665.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 5''-(2,4-Dichlorobenzylidene)-1'-(2,4-dichlorophenyl)-1''-methyl- 1',2',3',5',6',7',8',8a'-octahydrodispiro[acenaphthylene-1,3'-indolizine- 2',3''-piperidine]-2,4''(1<i>H</i>)-dione |
|---|---|
| Formula | C37 H30 Cl4 N2 O2 |
| Calculated formula | C37 H30 Cl4 N2 O2 |
| SMILES | CN1C/C(=C\c2ccc(cc2Cl)Cl)C(=O)[C@]2(C1)[C@H]([C@@H]1CCCCN1[C@]12C(=O)c2c3c1cccc3ccc2)c1ccc(cc1Cl)Cl.CN1C/C(=C\c2ccc(cc2Cl)Cl)C(=O)[C@@]2(C1)[C@@H]([C@H]1CCCCN1[C@@]12C(=O)c2c3c1cccc3ccc2)c1ccc(cc1Cl)Cl |
| Title of publication | 5''-(2,4-Dichlorobenzylidene)-1'-(2,4-dichlorophenyl)-1''-methyl-1',2',3',5',6',7',8',8a'-octahydrodispiro[acenaphthylene-1,3'-indolizine-2',3''-piperidine]-2,4''(1<i>H</i>)-dione |
| Authors of publication | Suresh, J.; Vishnupriya, R.; Kumar, R. Ranjith; Sivakumar, S.; Lakshman, P. L. Nilantha |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 10 |
| Pages of publication | o2906 |
| a | 8.5695 ± 0.0002 Å |
| b | 16.1634 ± 0.0005 Å |
| c | 23.8325 ± 0.0007 Å |
| α | 90° |
| β | 92.399 ± 0.002° |
| γ | 90° |
| Cell volume | 3298.2 ± 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 | 0.0563 |
| Residual factor for significantly intense reflections | 0.0411 |
| Weighted residual factors for significantly intense reflections | 0.0945 |
| Weighted residual factors for all reflections included in the refinement | 0.1047 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.083 |
| 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. |
2236665.cif 2236665.hkl |
| 181288 | 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 2/23/66. |
2236665.cif 2236665.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. |
2236665.cif 2236665.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236665.cif 2236665.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. | 2236665.cif 2236665.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. |
2236665.cif 2236665.hkl |
| 70260 | 2012-12-21 | cif/ Adding structures of 2236665 via cif-deposit CGI script. |
2236665.cif |
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Users of the data should acknowledge the original authors of the
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