Information card for entry 8107137

Structure parameters

• Formula: C13 H14 N2 O
• Calculated formula: C13 H14 N2 O
• Title of publication: Crystal structure of 1-benzyl-6-hydroxy-1,4,5,6-tetrahydropyridine-3-carbonitrile, C13H14N2O
• Authors of publication: Zhong, Qi-Di; Zhu, Hao; Bai, Shao-Fei; Yan, Hong
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2016
• Journal volume: 231
• Journal issue: 4
• Pages of publication: 1177 - 1178
• a: 9.933 ± 0.002 Å
• b: 22.12 ± 0.006 Å
• c: 10.487 ± 0.003 Å
• α: 90°
• β: 90.16 ± 0.007°
• γ: 90°
• Cell volume: 2304.2 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0546
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.0783
• Weighted residual factors for all reflections included in the refinement: 0.0808
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No