Information card for entry 2213549

Structure parameters

• Chemical name: 2-[(2-Chlorophenyl)(1,2,3,4-tetrahydro-1-oxo-2-naphthyl)methyl]malononitrile
• Formula: C20 H15 Cl N2 O
• Calculated formula: C20 H15 Cl N2 O
• SMILES: Clc1c([C@H]([C@H]2C(=O)c3c(CC2)cccc3)C(C#N)C#N)cccc1.Clc1c([C@@H]([C@@H]2C(=O)c3c(CC2)cccc3)C(C#N)C#N)cccc1
• Title of publication: 2-[(2-Chlorophenyl)(1,2,3,4-tetrahydro-1-oxo-2-naphthyl)methyl]malononitrile
• Authors of publication: Jie-Xing Zhou; Xiang-Shan Wang; Da-Qing Shi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o2082 - o2083
• a: 8.2263 ± 0.0008 Å
• b: 19.3791 ± 0.0019 Å
• c: 10.6624 ± 0.001 Å
• α: 90°
• β: 94.198 ± 0.003°
• γ: 90°
• Cell volume: 1695.2 ± 0.3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0716
• Residual factor for significantly intense reflections: 0.0637
• Weighted residual factors for significantly intense reflections: 0.1588
• Weighted residual factors for all reflections included in the refinement: 0.1647
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes