Information card for entry 2205332

Structure parameters

• Chemical name: 2-[(2-Chloro-5-phenyl-3-pyridinyl)(hydroxy)methyl]acrylonitrile
• Formula: C15 H11 Cl N2 O
• Calculated formula: C15 H11 Cl N2 O
• SMILES: Clc1c(cc(cn1)c1ccccc1)C(C(=C)C#N)O
• Title of publication: 2-[(2-Chloro-5-phenyl-3-pyridinyl)(hydroxy)methyl]acrylonitrile
• Authors of publication: G. Y. S. K. Swamy; K. Ravikumar; P. Narender; V. Jayathirtha Rao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 3
• Pages of publication: o706 - o707
• a: 6.6461 ± 0.0005 Å
• b: 14.2172 ± 0.001 Å
• c: 14.9057 ± 0.001 Å
• α: 90°
• β: 100.261 ± 0.001°
• γ: 90°
• Cell volume: 1385.9 ± 0.17 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0454
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.1144
• Weighted residual factors for all reflections included in the refinement: 0.1189
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes