Information card for entry 7109757

Structure parameters

• Formula: C20 H14 Cl N O6
• Calculated formula: C20 H14 Cl N O6
• SMILES: Clc1c([C@H]2[C@H](N(=O)=O)C3(OC(=O)[C@@H]2C)C(=O)c2ccccc2C3=O)cccc1
• Title of publication: Michael reaction for asymmetric synthesis of a drug-like oxa-spirocyclic indanone scaffold
• Authors of publication: Xiang Li; Lei Yang; Cheng Peng; Xin Xie; Hai-Jun Leng; Biao Wang; Zheng-Wei Tang; Gu He; Liang Ouyang; Wei Huang; Bo Han
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 8692
• a: 8.1843 ± 0.0016 Å
• b: 10.679 ± 0.002 Å
• c: 21.79 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1904.4 ± 0.6 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 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: 0.0363
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0802
• Weighted residual factors for all reflections included in the refinement: 0.0819
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No