Information card for entry 2224513

Structure parameters

• Chemical name: 2-(7-Methyl-3-oxo-1-phenylperhydronaphthalen-4a-yl)malononitrile
• Formula: C20 H22 N2 O
• Calculated formula: C20 H22 N2 O
• SMILES: O=C1C[C@@H]([C@@H]2[C@](C1)(CC[C@H](C2)C)C(C#N)C#N)c1ccccc1
• Title of publication: 2-(7-Methyl-3-oxo-1-phenylperhydronaphthalen-4a-yl)malononitrile
• Authors of publication: Kang, Tai-Ran; Chen, Lian-Mei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 12
• Pages of publication: o3065
• a: 11.575 ± 0.002 Å
• b: 6.0907 ± 0.0012 Å
• c: 12.276 ± 0.003 Å
• α: 90°
• β: 101.38 ± 0.03°
• γ: 90°
• Cell volume: 848.4 ± 0.3 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0505
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0807
• Weighted residual factors for all reflections included in the refinement: 0.0826
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes