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Information card for entry 2234065
Preview
| Coordinates | 2234065.cif |
|---|---|
| Structure factors | 2234065.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 7'-(Naphthalen-1-yl)-5''-[(naphthalen-2-yl)methylidene]-1',3',5',6',7',7a'- hexahydrodispiro[acenaphthene-1,5'-pyrrolo[1,2-<i>c</i>]thiazole-6',3''- piperidine]-2(1<i>H</i>),4''-dione |
|---|---|
| Formula | C43 H34 N2 O2 S |
| Calculated formula | C43 H34 N2 O2 S |
| SMILES | CN1C/C(=C\c2cccc3c2cccc3)C(=O)[C@@]2(C1)[C@@H]([C@H]1CSCN1[C@@]12C(=O)c2c3c1cccc3ccc2)c1cccc2c1cccc2.CN1C/C(=C\c2cccc3c2cccc3)C(=O)[C@]2(C1)[C@H]([C@@H]1CSCN1[C@]12C(=O)c2c3c1cccc3ccc2)c1cccc2c1cccc2 |
| Title of publication | 7'-(Naphthalen-1-yl)-5''-[(naphthalen-2-yl)methylidene]-1',3',5',6',7',7a'-hexahydrodispiro[acenaphthene-1,5'-pyrrolo[1,2-<i>c</i>]thiazole-6',3''-piperidine]-2(1<i>H</i>),4''-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 | 3 |
| Pages of publication | o858 - o859 |
| a | 15.8335 ± 0.0004 Å |
| b | 9.2147 ± 0.0002 Å |
| c | 23.9951 ± 0.0005 Å |
| α | 90° |
| β | 109.103 ± 0.001° |
| γ | 90° |
| Cell volume | 3308.12 ± 0.13 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0911 |
| Residual factor for significantly intense reflections | 0.0458 |
| Weighted residual factors for significantly intense reflections | 0.0989 |
| Weighted residual factors for all reflections included in the refinement | 0.1177 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
| 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. |
2234065.cif 2234065.hkl |
| 181262 | 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 2/23/40. |
2234065.cif 2234065.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. |
2234065.cif 2234065.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234065.cif 2234065.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. | 2234065.cif 2234065.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234065.cif 2234065.hkl |
| 51332 | 2012-04-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2234065 via cif-deposit CGI script. |
2234065.cif |
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