Information card for entry 4022074

Structure parameters

• Formula: C19 H13 Cl2 N O
• Calculated formula: C19 H13 Cl2 N O
• SMILES: Clc1cccc(Cl)c1[C@H](O)[C@@H](C#N)c1cc2ccccc2cc1.Clc1cccc(Cl)c1[C@@H](O)[C@H](C#N)c1cc2ccccc2cc1
• Title of publication: Effect of 2,6-Disubstituted Aryl Groups on Acyclic Conformation: Preference for an Antiperiplanar Orientation of the Geminal and Vicinal Hydrogens
• Authors of publication: Paul R. Carlier; Yiqun Zhang; Carla Slebodnick; Michael M.-C. Lo; Ian D. Williams
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 8835 - 8841
• a: 19.541 ± 0.003 Å
• b: 8.2533 ± 0.0009 Å
• c: 20.397 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3289.6 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.058
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.1366
• Weighted residual factors for all reflections included in the refinement: 0.1392
• Goodness-of-fit parameter for all reflections included in the refinement: 1.178
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No