Information card for entry 4121370

Structure parameters

• Formula: C36 H41 N2 O5 S
• Calculated formula: C36 H40 N2 O5 S
• SMILES: S(=O)(=O)(c1c(cc(cc1C)C)C)NC[C@@](c1ccc2c(cccc2)c1)([C@@]1(c2c(N(C1=O)C(=O)OC(C)(C)C)cccc2)C)C
• Title of publication: Asymmetric Substitution at the Tetrasubstituted Chiral Carbon: Catalytic Ring-Opening Alkylation of Racemic 2,2-Disubstituted Aziridines with 3-Substituted Oxindoles
• Authors of publication: Kohsuke Ohmatsu; Yuichiro Ando; Takashi Ooi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 18706 - 18709
• a: 6.493 ± 0.002 Å
• b: 16.778 ± 0.006 Å
• c: 30.179 ± 0.011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3288 ± 2 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 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: 0.1011
• Residual factor for significantly intense reflections: 0.0784
• Weighted residual factors for significantly intense reflections: 0.1907
• Weighted residual factors for all reflections included in the refinement: 0.2145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No