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Information card for entry 2238353
Preview
| Coordinates | 2238353.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | 1''-Allyl-5''-(4-methoxybenzylidene)-7'-(4-methoxyphenyl)-1',3',5',6',7',7a'-hexahydrodispiro[acenaphthylene-1,5'-pyrrolo[1,2-<i>c</i>][1,3]thiazole-6',3''-piperidine]-2,4''(1<i>H</i>)-dione |
|---|---|
| Formula | C39 H36 N2 O4 S |
| Calculated formula | C39 H36 N2 O4 S |
| SMILES | C1C(=C\c2ccc(cc2)OC)/C(=O)[C@@]2(CN1CC=C)[C@@H]([C@H]1CSCN1[C@@]12C(=O)c2c3c1cccc3ccc2)c1ccc(cc1)OC.C1C(=C\c2ccc(cc2)OC)/C(=O)[C@]2(CN1CC=C)[C@H]([C@@H]1CSCN1[C@]12C(=O)c2c3c1cccc3ccc2)c1ccc(cc1)OC |
| Title of publication | 1''-Allyl-5''-(4-methoxybenzylidene)-7'-(4-methoxyphenyl)-1',3',5',6',7',7a'-hexahydrodispiro[acenaphthylene-1,5'-pyrrolo[1,2-<i>c</i>][1,3]thiazole-6',3''-piperidine]-2,4''(1<i>H</i>)-dione |
| Authors of publication | Almansour, Abulrahman I.; Suresh Kumar, Raju; Arumugam, Natarajan; Nagalakshmi, R. A.; Suresh, J. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 8 |
| Pages of publication | o1345 - o1346 |
| a | 11.3956 ± 0.0007 Å |
| b | 20.1346 ± 0.0012 Å |
| c | 14.386 ± 0.0008 Å |
| α | 90° |
| β | 103.153 ± 0.001° |
| γ | 90° |
| Cell volume | 3214.2 ± 0.3 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 | 0.048 |
| Residual factor for significantly intense reflections | 0.037 |
| Weighted residual factors for significantly intense reflections | 0.0968 |
| Weighted residual factors for all reflections included in the refinement | 0.1039 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.073 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176798 (current) | 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. |
2238353.cif |
| 88195 | 2013-09-04 | cif/ Adding structures of 2238353 via cif-deposit CGI script. |
2238353.cif |
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