Information card for entry 1508755

Structure parameters

• Formula: C26 H22 Cl N O3
• Calculated formula: C26 H22.02 Cl N O3.01
• SMILES: Clc1ccc2N(C(=O)[C@]3(O[C@@H](O)C(=C[C@H]3C)c3ccccc3)c2c1)Cc1ccccc1
• Title of publication: Direct catalytic enantioselective vinylogous aldol reaction of α-branched enals with isatins.
• Authors of publication: Cassani, Carlo; Melchiorre, Paolo
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 21
• Pages of publication: 5590 - 5593
• a: 26.891 ± 0.004 Å
• b: 6.5139 ± 0.0009 Å
• c: 13.524 ± 0.002 Å
• α: 90°
• β: 117.976 ± 0.007°
• γ: 90°
• Cell volume: 2092.1 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0635
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1027
• Weighted residual factors for all reflections included in the refinement: 0.1092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No