Information card for entry 1512282

Structure parameters

• Formula: C17 H18 Br Cl3 N2 O
• Calculated formula: C17 H18 Br Cl3 N2 O
• SMILES: Brc1c2[nH]c3c(c2ccc1)CCN1[C@]3(C)CCCC1=O.C(Cl)(Cl)Cl
• 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: 11.0236 ± 0.0002 Å
• b: 12.9544 ± 0.0002 Å
• c: 13.4366 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1918.8 ± 0.05 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: 0.0374
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for all reflections: 0.0832
• Weighted residual factors for significantly intense reflections: 0.0808
• Weighted residual factors for all reflections included in the refinement: 0.0832
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No