Information card for entry 2241176

Structure parameters

• Chemical name: 5''-(4-Chlorobenzylidene)-4'-(4-chlorophenyl)-1'-methyltrispiro[acenapthylene-1,2'-pyrrolidine-3',1''-cyclohexane-3'',2'''-[1,3]dioxane]-2(1<i>H</i>),6''-dione
• Formula: C36 H29 Cl2 N O4
• Calculated formula: C36 H29 Cl2 N O4
• SMILES: Clc1ccc(cc1)[C@H]1CN(C)[C@]2([C@]31CC1(OCCO1)C/C(=C\c1ccc(Cl)cc1)C3=O)C(=O)c1cccc3c1c2ccc3.Clc1ccc(cc1)[C@@H]1CN(C)[C@@]2([C@@]31CC1(OCCO1)C/C(=C\c1ccc(Cl)cc1)C3=O)C(=O)c1cccc3c1c2ccc3
• Title of publication: Crystal structure of 5''-(4-chlorobenzylidene)-4'-(4-chlorophenyl)-1'-methyltrispiro[acenapthylene-1,2'-pyrrolidine-3',1''-cyclohexane-3'',2'''-[1,3]dioxane]-2(1<i>H</i>),6''-dione
• Authors of publication: Chandralekha, Kuppan; Gavaskar, Deivasigamani; Sureshbabu, Adukamparai Rajukrishnan; Lakshmi, Srinivasakannan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 11
• Pages of publication: o814 - o815
• a: 8.9791 ± 0.0004 Å
• b: 10.308 ± 0.0005 Å
• c: 15.7653 ± 0.0006 Å
• α: 88.679 ± 0.002°
• β: 83.263 ± 0.002°
• γ: 87.408 ± 0.002°
• Cell volume: 1447.39 ± 0.11 ų
• 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: 0.0582
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.0945
• Weighted residual factors for all reflections included in the refinement: 0.1109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes