Information card for entry 1512283

Structure parameters

• Formula: C21 H21 Br N2 O2 S
• Calculated formula: C21 H21 Br N2 O2 S
• SMILES: Brc1cccc(c1)Cn1c2c(c3c1[C@@]1(N(S(=O)(=O)CC1)CC3)C)cccc2
• Title of publication: Gold and BINOL-Phosphoric Acid Catalyzed Enantioselective Hydroamination/N-Sulfonyliminium Cyclization Cascade.
• Authors of publication: Gregory, Alex W.; Jakubec, Pavol; Turner, Paul; Dixon, Darren J.
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 17
• Pages of publication: 4330 - 4333
• a: 10.4507 ± 0.0001 Å
• b: 16.2752 ± 0.0002 Å
• c: 11.5043 ± 0.0001 Å
• α: 90°
• β: 101.09 ± 0.0005°
• γ: 90°
• Cell volume: 1920.19 ± 0.03 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0325
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for all reflections: 0.0635
• Weighted residual factors for significantly intense reflections: 0.0616
• Weighted residual factors for all reflections included in the refinement: 0.0635
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9896
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No