Information card for entry 4025473

Structure parameters

• Formula: C18 H21 N O2
• Calculated formula: C18 H21 N O2
• SMILES: O1C[C@H](N2C(=O)CC[C@H]3C(=CCC[C@@]123)C)c1ccccc1
• Title of publication: Biomimetic Construction of the Hydroquinoline Ring System. Diastereodivergent Enantioselective Synthesis of 2,5-Disubstitutedcis-Decahydroquinolines
• Authors of publication: Mercedes Amat; Robert Fabregat; Rosa Griera; Pedro Florindo; Elies Molins; Joan Bosch
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 3797 - 3805
• a: 9.74 ± 0.0015 Å
• b: 9.753 ± 0.0014 Å
• c: 31.78 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3018.9 ± 0.7 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0818
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.1816
• Weighted residual factors for all reflections included in the refinement: 0.2201
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No