Information card for entry 1556141

Structure parameters

• Formula: C30 H25 Cl O4
• Calculated formula: C30 H25 Cl O4
• SMILES: c1(ccc(cc1)[C@](CC1=CC(=O)CCC1)(C(=O)OCc1c2ccccc2cc2ccccc12)O)Cl
• Title of publication: Asymmetric vinylogous aldol reaction via H-bond-directing dienamine catalysis.
• Authors of publication: Bastida, David; Liu, Yankai; Tian, Xu; Escudero-Adán, Eduardo; Melchiorre, Paolo
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 1
• Pages of publication: 220 - 223
• a: 8.3789 ± 0.0003 Å
• b: 11.6032 ± 0.0005 Å
• c: 23.8284 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2316.65 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0451
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0953
• Weighted residual factors for all reflections included in the refinement: 0.0994
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No