Information card for entry 7213178

Structure parameters

• Formula: C14 H16 Cl N O2
• Calculated formula: C14 H16 Cl N O2
• SMILES: Clc1ccc([C@]23OCCCN2C(=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: 7.5589 ± 0.0008 Å
• b: 9.3566 ± 0.0015 Å
• c: 9.4213 ± 0.0009 Å
• α: 90°
• β: 96.521 ± 0.008°
• γ: 90°
• Cell volume: 662.02 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0355
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.0611
• Weighted residual factors for all reflections included in the refinement: 0.0643
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No