Information card for entry 1514506

Structure parameters

• Formula: C26 H19 Br N2 O2 S
• Calculated formula: C26 H19 Br N2 O2 S
• SMILES: Brc1ccc(S(=O)(=O)N2C[C@](c3cc4ccccc4cc3)(c3c2ccc(c3)C)C#N)cc1
• Title of publication: Cation-directed enantioselective synthesis of quaternary-substituted indolenines
• Authors of publication: Li, Meiling; Woods, Philip A.; Smith, Martin D.
• Journal of publication: Chemical Science
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 7
• Pages of publication: 2907
• a: 8.6182 ± 0.0001 Å
• b: 12.4254 ± 0.0001 Å
• c: 20.8694 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2234.79 ± 0.04 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• 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: 0.0522
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for all reflections: 0.0804
• Weighted residual factors for significantly intense reflections: 0.0752
• Weighted residual factors for all reflections included in the refinement: 0.0804
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9781
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No