Information card for entry 7105761

Structure parameters

• Formula: C27 H21 Cl O3
• Calculated formula: C27 H21 Cl O3
• SMILES: [C@]12([C@@H]([C@H](C=C([C@H]1c1ccccc1)C=O)C)c1ccc(cc1)Cl)c1ccccc1OC2=O
• Title of publication: Multiple approaches to enantiopure spirocyclic benzofuranones using organocatalytic cascade reactions
• Authors of publication: Carlo Cassani; Xu Tian; Eduardo Escudero-Adan; Paolo Melchiorre
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 233
• a: 9.3547 ± 0.0011 Å
• b: 9.3547 ± 0.0011 Å
• c: 51.084 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4470.4 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 76
• Hermann-Mauguin space group symbol: P 41
• Hall space group symbol: P 4w
• Residual factor for all reflections: 0.1222
• Residual factor for significantly intense reflections: 0.1074
• Weighted residual factors for significantly intense reflections: 0.2585
• Weighted residual factors for all reflections included in the refinement: 0.2669
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No