Information card for entry 4024796

Structure parameters

• Formula: C12 H16 N2 O2
• Calculated formula: C12 H16 N2 O2
• Title of publication: Characterization of the Two Fundamental Conformations of Benzoylureas and Elucidation of the Factors That Facilitate Their Conformational Interchange
• Authors of publication: Guillaume Lessene; Brian J. Smith; Robert W. Gable; Jonathan B. Baell
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 6511 - 6525
• a: 9.3426 ± 0.0007 Å
• b: 15.8436 ± 0.0008 Å
• c: 17.0456 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2523.1 ± 0.3 ų
• Cell temperature: 293 ± 1 K
• Ambient diffraction temperature: 293 ± 1 K
• Number of distinct elements: 4
• 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: 0.0983
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1056
• Weighted residual factors for all reflections included in the refinement: 0.1291
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No