Information card for entry 2015562

Structure parameters

• Chemical name: Methyl 2-benzyl-2-cyano-3-phenylpropionate
• Formula: C18 H17 N O2
• Calculated formula: C18 H17 N O2
• SMILES: N#CC(C(=O)OC)(Cc1ccccc1)Cc1ccccc1
• Title of publication: Hydrogen-bonded chains in racemic 2-benzyl-3-(2-bromophenyl)propiononitrile and hydrogen-bonded sheets in methyl 2-benzyl-2-cyano-3-phenylpropionate
• Authors of publication: Calderón, Guillermo; Jaramillo-Gómez, Luz Marina; Torre, José M. de la; Cobo, Justo; Low, John N.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 9
• Pages of publication: o583 - o586
• a: 9.2 ± 0.0003 Å
• b: 9.328 ± 0.0002 Å
• c: 18.3031 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1570.73 ± 0.07 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0368
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.0729
• Weighted residual factors for all reflections included in the refinement: 0.0759
• Goodness-of-fit parameter for all reflections included in the refinement: 1.14
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes