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Information card for entry 2238355
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| Coordinates | 2238355.cif |
|---|---|
| Structure factors | 2238355.hkl |
| Original IUCr paper | HTML |
| Chemical name | 5''-(4-Nitrobenzylidene)-7'-(4-nitrophenyl)-1''-methyl-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 including an unknown solvate |
|---|---|
| Formula | C35 H28 N4 O6 S |
| Calculated formula | C35 H28 N4 O6 S |
| SMILES | CN1C/C(=C\c2ccc(cc2)N(=O)=O)C(=O)[C@@]2(C1)[C@@H]([C@H]1CSCN1[C@@]12C(=O)c2cccc3c2c1ccc3)c1ccc(cc1)N(=O)=O.CN1CC(=C\c2ccc(cc2)N(=O)=O)/C(=O)[C@]2(C1)[C@H]([C@@H]1CSCN1[C@]12C(=O)c2cccc3c2c1ccc3)c1ccc(cc1)N(=O)=O |
| Title of publication | 5''-(4-Nitrobenzylidene)-7'-(4-nitrophenyl)-1''-methyl-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 including an unknown solvate |
| Authors of publication | Vishnupriya, R.; Suresh, J.; Sivakumar, S.; Kumar, R. Ranjith.; Lakshman, P. L. Nilantha |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 8 |
| Pages of publication | o1208 - o1209 |
| a | 11.124 ± 0.0005 Å |
| b | 12.6825 ± 0.0005 Å |
| c | 25.8778 ± 0.0011 Å |
| α | 89.823 ± 0.004° |
| β | 81.185 ± 0.002° |
| γ | 88.305 ± 0.003° |
| Cell volume | 3606.1 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0905 |
| Residual factor for significantly intense reflections | 0.0499 |
| Weighted residual factors for significantly intense reflections | 0.1302 |
| Weighted residual factors for all reflections included in the refinement | 0.1429 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181305 (current) | 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 2/23/83. |
2238355.cif 2238355.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. |
2238355.cif 2238355.hkl |
| 89416 | 2013-10-25 | cif/ (saulius@koala.ibt.lt) Adding links pointing to FOBS data to the recently deposited structures from IUCr. |
2238355.cif 2238355.hkl |
| 89414 | 2013-10-24 | cod/ (saulius@koala.ibt.lt) Adding FOBS data for the recently deposited IUCr structures. |
2238355.cif 2238355.hkl |
| 88197 | 2013-09-04 | cif/ Adding structures of 2238355 via cif-deposit CGI script. |
2238355.cif |
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