Information card for entry 7118330

Structure parameters

• Formula: C21 H20 Cl N O6
• Calculated formula: C21 H20 Cl N O6
• SMILES: Clc1ccc([C@H]2[C@H](c3ccc4OCOc4c3)[C@@H](N(=O)=O)C[C@@H]2C(=O)OCC)cc1
• Title of publication: Asymmetric synthesis of cyclopentanes bearing four contiguous stereocenters via an NHC-catalyzed Michael/Michael/esterification domino reaction.
• Authors of publication: Shu, Tao; Ni, Qijian; Song, Xiaoxiao; Zhao, Kun; Wu, Tianyu; Puttreddy, Rakesh; Rissanen, Kari; Enders, Dieter
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 12
• Pages of publication: 2609 - 2611
• a: 5.79637 ± 0.00017 Å
• b: 13.3106 ± 0.0003 Å
• c: 25.2934 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1951.47 ± 0.09 ų
• Cell temperature: 123 ± 0.1 K
• Ambient diffraction temperature: 123 ± 0.1 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: 0.037
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0659
• Weighted residual factors for all reflections included in the refinement: 0.0697
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No