Information card for entry 4123277

Structure parameters

• Formula: C32 H29 N O3 S
• Calculated formula: C32 H29 N O3 S
• SMILES: S(=O)(=O)(N1[C@H]2[C@@H]1c1ccccc1[C@H]([C@@H]2c1ccc(cc1)C)C(=O)c1ccc(cc1)C)c1ccc(cc1)C
• Title of publication: Organocatalytic enantio- and diastereoselective synthesis of 1,2-dihydronaphthalenes from isobenzopyrylium ions.
• Authors of publication: Qian, Hui; Zhao, Wanxiang; Wang, Zhaobin; Sun, Jianwei
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 2
• Pages of publication: 560 - 563
• a: 8.33405 ± 0.00008 Å
• b: 11.10306 ± 0.00009 Å
• c: 27.9805 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2589.13 ± 0.04 ų
• Cell temperature: 99.9 ± 0.2 K
• Ambient diffraction temperature: 99.9 ± 0.2 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: 0.0246
• Residual factor for significantly intense reflections: 0.024
• Weighted residual factors for significantly intense reflections: 0.0599
• Weighted residual factors for all reflections included in the refinement: 0.0604
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No