Information card for entry 4022078

Structure parameters

• Formula: C14 H18 Cl2 O2
• Calculated formula: C14 H18 Cl2 O2
• SMILES: Clc1c(c(Cl)ccc1)[C@@H](O)[C@H](C(=O)C(C)(C)C)C.Clc1c(c(Cl)ccc1)[C@H](O)[C@@H](C(=O)C(C)(C)C)C
• 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: 10.8284 ± 0.0004 Å
• b: 7.1857 ± 0.0003 Å
• c: 18.2382 ± 0.0008 Å
• α: 90°
• β: 92.07 ± 0.004°
• γ: 90°
• Cell volume: 1418.18 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0605
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0859
• Weighted residual factors for all reflections included in the refinement: 0.089
• Goodness-of-fit parameter for all reflections included in the refinement: 0.863
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No