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Information card for entry 2018544
Preview
Coordinates | 2018544.cif |
---|---|
Structure factors | 2018544.hkl |
Original IUCr paper | HTML |
Chemical name | 5''-[(<i>E</i>)-4-bromobenzylidene]-7'-(4-bromophenyl)-1''-methyl- dispiro[acenaphthylene-1,5'-pyrrolo[1,2-<i>c</i>][1,3]thiazole-6',3''- piperidine]-2,4''-dione |
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Formula | C35 H28 Br2 N2 O2 S |
Calculated formula | C35 H28 Br2 N2 O2 S |
SMILES | CN1C/C(=C\c2ccc(cc2)Br)C(=O)[C@@]2(C1)[C@@H]([C@H]1CSCN1[C@@]12C(=O)c2c3c(cccc13)ccc2)c1ccc(cc1)Br.CN1C/C(=C\c2ccc(cc2)Br)C(=O)[C@]2(C1)[C@H]([C@@H]1CSCN1[C@]12C(=O)c2c3c(cccc13)ccc2)c1ccc(cc1)Br |
Title of publication | Intermolecular C—H···O and C—H···<i>X</i> interactions in substituted spiroacenaphthylene structures |
Authors of publication | Suresh, J.; Vishnupriya, R.; Sivakumar, S.; Kumar, R. Ranjith; Athimoolam, S. |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 2012 |
Journal volume | 68 |
Journal issue | 7 |
Pages of publication | o257 - o261 |
a | 14.2275 ± 0.0007 Å |
b | 15.6753 ± 0.0008 Å |
c | 15.378 ± 0.0007 Å |
α | 90° |
β | 116.761 ± 0.002° |
γ | 90° |
Cell volume | 3062.3 ± 0.3 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 6 |
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 | 0.0871 |
Residual factor for significantly intense reflections | 0.0444 |
Weighted residual factors for significantly intense reflections | 0.117 |
Weighted residual factors for all reflections included in the refinement | 0.1411 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.004 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2018544.html
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Users of the data should acknowledge the original authors of the
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