Information card for entry 4022075

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: 14.244 ± 0.004 Å
• b: 14.943 ± 0.004 Å
• c: 7.233 ± 0.003 Å
• α: 90°
• β: 90.25 ± 0.03°
• γ: 90°
• Cell volume: 1539.4 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0988
• Residual factor for significantly intense reflections: 0.0763
• Weighted residual factors for significantly intense reflections: 0.1653
• Weighted residual factors for all reflections included in the refinement: 0.177
• Goodness-of-fit parameter for all reflections included in the refinement: 1.267
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No