Information card for entry 4025214

Structure parameters

• Formula: C18 H27 N O3
• Calculated formula: C18 H27 N O3
• SMILES: O=C(N[C@@H]1CCC[C@]21CCC[C@H]2OC(=O)C=C=C)C(C)(C)C.O=C(N[C@H]1CCC[C@@]21CCC[C@@H]2OC(=O)C=C=C)C(C)(C)C
• Title of publication: Diastereoselective Diels-Alder Reactions with an Allenyl-Containing Spiro-Amido Chiral Auxiliary
• Authors of publication: Jeff R. Henderson; Julian P. Chesterman; Masood Parvez; Brian A. Keay
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 988 - 991
• a: 9.712 ± 0.003 Å
• b: 16.782 ± 0.006 Å
• c: 10.548 ± 0.002 Å
• α: 90°
• β: 94.34 ± 0.02°
• γ: 90°
• Cell volume: 1714.3 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0805
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.0949
• Weighted residual factors for all reflections included in the refinement: 0.111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No