Information card for entry 4026833

Structure parameters

• Common name: BI2
• Chemical name: 'BI2' ?
• Formula: C29 H34 N2 O3 S
• Calculated formula: C29 H34 N2 O3 S
• SMILES: S(c1c(cc(cc1C)C)C)(O[C@H](c1c2c(ncc1)ccc(OC)c2)[C@H]1N2CC[C@H]([C@H](C2)C=C)C1)=O
• Title of publication: Asymmetric Synthesis of Sulfinamides Using (-)-Quinine as Chiral Auxiliary
• Authors of publication: Yongda Zhang; Sampada Chitale; Navneet Goyal; Guisheng Li; Zhengxu S. Han; Sherry Shen; Shengli Ma; Nelu Grinberg; Heewon Lee; Bruce Z. Lu; Chris H. Senanayake
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 690 - 695
• a: 12.7315 ± 0.0016 Å
• b: 7.0769 ± 0.0009 Å
• c: 13.982 ± 0.0018 Å
• α: 90°
• β: 93.502 ± 0.002°
• γ: 90°
• Cell volume: 1257.4 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1219
• Residual factor for significantly intense reflections: 0.0685
• Weighted residual factors for significantly intense reflections: 0.1284
• Weighted residual factors for all reflections included in the refinement: 0.1483
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No