Information card for entry 7213182

Structure parameters

• Formula: C19 H20 Cl N O2
• Calculated formula: C19 H20 Cl N O2
• SMILES: Clc1ccc([C@]23OC[C@@H]4[C@@H]5C=C[C@H]([C@@H]4N2C(=O)[C@H](C3)C)C5)cc1.Clc1ccc([C@@]23OC[C@H]4[C@H]5C=C[C@@H]([C@H]4N2C(=O)[C@@H](C3)C)C5)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: 8.64 ± 0.004 Å
• b: 10.747 ± 0.002 Å
• c: 17.657 ± 0.0016 Å
• α: 90°
• β: 90.853 ± 0.017°
• γ: 90°
• Cell volume: 1639.3 ± 0.8 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• 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: 0.085
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0827
• Weighted residual factors for all reflections included in the refinement: 0.0964
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No