Information card for entry 7213179

Structure parameters

• Formula: C18 H22 Cl N O2
• Calculated formula: C18 H22 Cl N O2
• SMILES: Clc1ccc([C@]23OC[C@@H]4CCCC[C@H]4N2C(=O)[C@H](C3)C)cc1.Clc1ccc([C@@]23OC[C@H]4CCCC[C@@H]4N2C(=O)[C@@H](C3)C)cc1
• Title of publication: NMR and X-ray structural study of saturated ( p-chlorophenyl)pyrrolo[1,2-a][3,1]benzoxazin-1-ones prepared from aroylisobutyric acid and cyclic amino alcohols. High energy barriers for hindered rotation of bridgehead phenyl groups
• Authors of publication: Tähtinen, Petri; Sillanpää, Reijo; Stájer, Géza; Szabó, Angela E.; Pihlaja, Kalevi
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 2
• Year of publication: 1999
• Journal issue: 10
• Pages of publication: 2011
• a: 26.623 ± 0.002 Å
• b: 11.443 ± 0.003 Å
• c: 10.698 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3259.1 ± 1.1 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.1465
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.0968
• Weighted residual factors for all reflections included in the refinement: 0.1184
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No