Information card for entry 1503439

Structure parameters

• Formula: C35 H27 Cl2 N O5
• Calculated formula: C35 H27 Cl2 N O5
• SMILES: Clc1ccc2[C@]3([C@@H](CC(=C([C@H]3c3cc(Cl)ccc3)C(=O)OCc3ccccc3)O)c3ccccc3)C(=O)N(C(=O)C)c2c1
• Title of publication: Organocatalytic asymmetric formal [4 + 2] cycloaddition for the synthesis of spiro[4-cyclohexanone-1,3'-oxindoline] derivatives in high optical purity.
• Authors of publication: Wei, Qiang; Gong, Liu-Zhu
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 5
• Pages of publication: 1008 - 1011
• a: 14.961 ± 0.005 Å
• b: 14.961 ± 0.005 Å
• c: 25.968 ± 0.005 Å
• α: 90 ± 0.005°
• β: 90 ± 0.005°
• γ: 120 ± 0.005°
• Cell volume: 5034 ± 3 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 144
• Hermann-Mauguin space group symbol: P 31
• Hall space group symbol: P 31
• Residual factor for all reflections: 0.1046
• Residual factor for significantly intense reflections: 0.0785
• Weighted residual factors for significantly intense reflections: 0.2167
• Weighted residual factors for all reflections included in the refinement: 0.2259
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No