Information card for entry 1554380

Structure parameters

• Formula: C29 H28 Cl N3 O7
• Calculated formula: C29 H28 Cl N3 O7
• SMILES: Clc1c2N(Cc3ccccc3)C(=O)[C@](Nc3ccccc3C(=O)OC)(c2ccc1)[C@H](CN(=O)=O)C(=O)OC(C)C
• Title of publication: A triple-functionalised metal centre-catalyzed enantioselective multicomponent reaction
• Authors of publication: Wei, Qinghua; Ma, Xiaochu; Chen, Jianghui; Niu, Li; Yang, Xi; Xia, Fei; Liu, Shunying
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 19
• Pages of publication: 2799
• a: 8.611 ± 0.0012 Å
• b: 11.3415 ± 0.0015 Å
• c: 28.819 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2814.5 ± 0.7 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: 0.1382
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.1135
• Weighted residual factors for all reflections included in the refinement: 0.1486
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No