Information card for entry 4103433

Structure parameters

• Formula: C12 H10 Cl N O3
• Calculated formula: C12 H10 Cl N O3
• SMILES: Clc1ccc2N(C(=O)[C@@](O)(c2c1)C(=C)C=O)C
• Title of publication: Organocatalytic Asymmetric Synthesis of Substituted 3-Hydroxy-2-oxindoles via Morita-Baylis-Hillman Reaction
• Authors of publication: Yun-Lin Liu; Bo-Lun Wang; Jun-Jie Cao; Long Chen; Yong-Xue Zhang; Chao Wang; Jian Zhou
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 15176 - 15178
• a: 6.6773 ± 0.0003 Å
• b: 7.5444 ± 0.0003 Å
• c: 24.3301 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1225.66 ± 0.09 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.04
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0942
• Weighted residual factors for all reflections included in the refinement: 0.0958
• 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: No
• Has Fobs: No