Information card for entry 4025215

Structure parameters

• Formula: C14 H23 N O
• Calculated formula: C14 H23 N O
• SMILES: O=C(N[C@@H]1CCCC2=C1CCC2)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: 9.96 ± 0.003 Å
• b: 10.936 ± 0.004 Å
• c: 13.069 ± 0.003 Å
• α: 90°
• β: 105.59 ± 0.02°
• γ: 90°
• Cell volume: 1371.1 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0723
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1219
• Weighted residual factors for all reflections included in the refinement: 0.1367
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No