Information card for entry 8106713

Structure parameters

• Formula: C19 H14 N2 O2
• Calculated formula: C19 H14 N2 O2
• SMILES: c1ccccc1C(=O)[C@@H]1[C@H](C1(C#N)C#N)c1ccc(cc1)OC.c1ccccc1C(=O)[C@H]1[C@@H](C1(C#N)C#N)c1ccc(cc1)OC
• Title of publication: Crystal structure of 2-benzoyl-3-(4-methoxyphenyl)cyclopropane-1,1-dicarbonitrile, C19H14N2O2
• Authors of publication: You, Changming; Wang, Changqing
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2017
• Journal volume: 232
• Journal issue: 6
• Pages of publication: 897 - 898
• a: 19.8907 ± 0.0008 Å
• b: 12.086 ± 0.0005 Å
• c: 15.526 ± 0.0007 Å
• α: 90°
• β: 120.588 ± 0.001°
• γ: 90°
• Cell volume: 3213.1 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.095
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1181
• Weighted residual factors for all reflections included in the refinement: 0.1426
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No