Information card for entry 1501954

Structure parameters

• Formula: C21 H21 N O5
• Calculated formula: C21 H21 N O5
• SMILES: OC[C@]12[C@@H]([C@@H](N(=O)=O)[C@@H]([C@H]1COC(=O)C2)c1ccccc1)c1ccccc1
• Title of publication: Enantioselective organocatalytic Michael-Wittig-Michael-Michael reaction: dichotomous construction of pentasubstituted cyclopentanecarbaldehydes and pentasubstituted cyclohexanecarbaldehydes.
• Authors of publication: Hong, Bor-Cherng; Nimje, Roshan Y.; Lin, Cheng-Wei; Liao, Ju-Hsiou
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 6
• Pages of publication: 1278 - 1281
• a: 11.5628 ± 0.001 Å
• b: 8.5095 ± 0.0007 Å
• c: 18.608 ± 0.0016 Å
• α: 90°
• β: 91.064 ± 0.002°
• γ: 90°
• Cell volume: 1830.6 ± 0.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0927
• Residual factor for significantly intense reflections: 0.0699
• Weighted residual factors for significantly intense reflections: 0.1334
• Weighted residual factors for all reflections included in the refinement: 0.1439
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No