Information card for entry 1562180

Structure parameters

• Formula: C67 H102 O4
• Calculated formula: C67 H102 O4
• SMILES: O1C(O[C@H]([C@@H]1C(c1cc(cc(c1)C(C)(C)C)C(C)(C)C)(c1cc(cc(c1)C(C)(C)C)C(C)(C)C)O)C(O)(c1cc(cc(c1)C(C)(C)C)C(C)(C)C)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)(C(C)C)C(C)C
• Title of publication: Construction of polycyclic structures with vicinal all-carbon quaternary stereocenters <i>via</i> an enantioselective photoenolization/Diels-Alder reaction.
• Authors of publication: Hou, Min; Xu, Mengmeng; Yang, Baochao; He, Haibing; Gao, Shuanhu
• Journal of publication: Chemical science
• Year of publication: 2021
• Journal volume: 12
• Journal issue: 21
• Pages of publication: 7575 - 7582
• a: 17.7407 ± 0.0001 Å
• b: 27.9256 ± 0.0002 Å
• c: 27.9774 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 13860.5 ± 0.16 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 3
• 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: 0.0452
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.1007
• Weighted residual factors for all reflections included in the refinement: 0.1029
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No