Information card for entry 2018543

Structure parameters

• Chemical name: 5''-[(<i>E</i>)-4-fluorobenzylidene]-7'-(4-fluorophenyl)-1''-methyl- dispiro[acenaphthylene-1,5'-pyrrolo[1,2-<i>c</i>][1,3]thiazole-6',3''- piperidine]-2,4''-dione
• Formula: C35 H28 F2 N2 O2 S
• Calculated formula: C35 H28 F2 N2 O2 S
• SMILES: CN1CC(=C\c2ccc(cc2)F)/C(=O)[C@]2(C1)[C@H]([C@@H]1CSCN1[C@]12C(=O)c2cccc3c2c1ccc3)c1ccc(cc1)F.CN1CC(=C\c2ccc(cc2)F)/C(=O)[C@@]2(C1)[C@@H]([C@H]1CSCN1[C@@]12C(=O)c2cccc3c2c1ccc3)c1ccc(cc1)F
• 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: 14.8802 ± 0.0005 Å
• b: 9.6789 ± 0.0003 Å
• c: 20.2209 ± 0.0006 Å
• α: 90°
• β: 104.155 ± 0.002°
• γ: 90°
• Cell volume: 2823.87 ± 0.16 ų
• 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0717
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.1115
• Weighted residual factors for all reflections included in the refinement: 0.1403
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes