Information card for entry 1502297

Structure parameters

• Formula: C39 H39 Cl N2 O3 S
• Calculated formula: C37 H33 Cl N2 O2 S
• SMILES: Clc1cc(ccc1)[C@]1(NS(=O)C(C)(C)C)c2ccccc2N(C1=O)C(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Highly functional group compatible Rh-catalyzed addition of arylboroxines to activated N-tert-butanesulfinyl ketimines.
• Authors of publication: Jung, Hyung Hoon; Buesking, Andrew W.; Ellman, Jonathan A.
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 15
• Pages of publication: 3912 - 3915
• a: 9.892 ± 0.002 Å
• b: 11.591 ± 0.002 Å
• c: 14.767 ± 0.003 Å
• α: 90°
• β: 98.618 ± 0.005°
• γ: 90°
• Cell volume: 1674 ± 0.6 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1223
• Residual factor for significantly intense reflections: 0.0738
• Weighted residual factors for significantly intense reflections: 0.1314
• Weighted residual factors for all reflections included in the refinement: 0.1479
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No