Information card for entry 2243092

Structure parameters

• Chemical name: 5''-(2-Chlorobenzylidene)-4'-(2-chlorophenyl)-1'-methyldispiro[acenaphthene-1,2'-pyrrolidine-3',3''-piperidine]-2,4''-dione
• Formula: C34 H28 Cl2 N2 O2
• Calculated formula: C34 H28 Cl2 N2 O2
• SMILES: Clc1c(/C=C2/C(=O)[C@@]3(CN(C)C2)[C@H](c2c(Cl)cccc2)CN(C)[C@@]23C(=O)c3cccc4cccc2c34)cccc1.Clc1c(/C=C2/C(=O)[C@]3(CN(C)C2)[C@@H](c2c(Cl)cccc2)CN(C)[C@]23C(=O)c3cccc4cccc2c34)cccc1
• Title of publication: Crystal structure and molecular Hirshfeld surface analysis of acenaphthene derivatives obeying the chlorine‒methyl exchange rule
• Authors of publication: Sribala, R.; Indhumathi, S.; Krishnakumar, R.V.; Srinivasan, N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 10
• Pages of publication: 1456 - 1462
• a: 8.671 ± 0.0004 Å
• b: 15.6756 ± 0.0007 Å
• c: 20.2284 ± 0.0009 Å
• α: 90°
• β: 93.036 ± 0.002°
• γ: 90°
• Cell volume: 2745.6 ± 0.2 ų
• 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0739
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1012
• Weighted residual factors for all reflections included in the refinement: 0.1223
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes