Information card for entry 4025216

Structure parameters

• Formula: C23 H33 N O3
• Calculated formula: C23 H33 N O3
• SMILES: O([C@@H]1CCC[C@]21CCC[C@H]2NC(=O)C(C)(C)C)C(=O)[C@@H]1C(=C)[C@H]2C[C@@H]1C=C2
• 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: 12.7366 ± 0.0006 Å
• b: 16.7329 ± 0.0008 Å
• c: 20.3046 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4327.3 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0784
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1299
• Weighted residual factors for all reflections included in the refinement: 0.1538
• Goodness-of-fit parameter for all reflections included in the refinement: 1.232
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No