Information card for entry 8103362

Structure parameters

• Chemical name: 4-[2-(2-chlorophenyl)-vinyl]-6,6-dimethyl-2-oxo-1,2,5,6-tetrahydropyridine -3-carbonitrile
• Formula: C16 H15 Cl N2 O
• Calculated formula: C16 H15 Cl N2 O
• SMILES: Clc1c(/C=C/C2=C(C(=O)NC(C2)(C)C)C#N)cccc1
• Title of publication: Crystal structure of 4-[2-(2-chlorophenyl)vinyl]-6,6-dimethyl-2-oxo-1,2,5,6-tetrahydropyridine-3-carbonitrile, C16H15ClN2O
• Authors of publication: Sergey Belyakov; Daina Jansone; Edgars Abele; Mendel Fleisher
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2012
• Journal volume: 227
• Journal issue: 2
• Pages of publication: 175
• a: 7.6036 ± 0.0004 Å
• b: 10.152 ± 0.0007 Å
• c: 10.479 ± 0.0008 Å
• α: 102.272 ± 0.003°
• β: 108.689 ± 0.003°
• γ: 96.463 ± 0.003°
• Cell volume: 734.33 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1194
• Residual factor for significantly intense reflections: 0.0604
• Weighted residual factors for significantly intense reflections: 0.1451
• Weighted residual factors for all reflections included in the refinement: 0.176
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No