Information card for entry 4023023

Structure parameters

• Formula: C14 H13 N O3
• Calculated formula: C14 H13 N O3
• SMILES: O=N(=O)c1c(cccc1)C1CC(=CC=C1C=O)C
• Title of publication: Organocatalytic Asymmetric Robinson Annulation of α,β-Unsaturated Aldehydes: Applications to the Total Synthesis of (+)-Palitantin
• Authors of publication: Bor-Cherng Hong; Ming-Fun Wu; Hsing-Chang Tseng; Guo-Fong Huang; Cheng-Feng Su; Ju-Hsiou Liao
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 8459 - 8471
• a: 8.4574 ± 0.0013 Å
• b: 15.167 ± 0.002 Å
• c: 19.34 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2480.8 ± 0.6 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 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: 0.2428
• Residual factor for significantly intense reflections: 0.1066
• Weighted residual factors for significantly intense reflections: 0.1846
• Weighted residual factors for all reflections included in the refinement: 0.2313
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No