Information card for entry 7158582

Structure parameters

• Formula: C23 H22 Cl N O6
• Calculated formula: C23 H22 Cl N O6
• SMILES: Clc1cc(ccc1)[C@@H]1C[C@]2(O)C[C@@H]3[C@@]1(N(=O)=O)[C@@H](Oc1c3cccc1)[C@@H]2C(=O)OCC.Clc1cc(ccc1)[C@H]1C[C@@]2(O)C[C@H]3[C@]1(N(=O)=O)[C@H](Oc1c3cccc1)[C@H]2C(=O)OCC
• Title of publication: Diastereoselective construction of tetracyclic chromanes <i>via</i> a triply annulative strategy.
• Authors of publication: Tang, Zhishun; Chen, Linghong; Yin, Pengxuan; Yang, Lu; Shi, Zhichuan; Zhao, Zhigang; Ye, Ling; Li, Xuefeng
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2022
• Journal volume: 20
• Journal issue: 16
• Pages of publication: 3342 - 3347
• a: 14.998 ± 0.0006 Å
• b: 12.8933 ± 0.0005 Å
• c: 21.1475 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4089.4 ± 0.3 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0502
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.083
• Weighted residual factors for all reflections included in the refinement: 0.0903
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No