Information card for entry 4031921

Structure parameters

• Formula: C11 H13 Br Cl N
• Calculated formula: C11 H13 Br Cl N
• SMILES: Brc1ccc(cc1)[C@H]1NCC[C@@H](Cl)C1.Brc1ccc(cc1)[C@@H]1NCC[C@H](Cl)C1
• Title of publication: Synergistic Effect of the TiCl4/p-TsOH Promoter System on the Aza-Prins Cyclization.
• Authors of publication: Durel, Vianney; Lalli, Claudia; Roisnel, Thierry; Weghe, Pierre van de
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 3
• Pages of publication: 849 - 859
• a: 5.4944 ± 0.0006 Å
• b: 17.8095 ± 0.0014 Å
• c: 23.213 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2271.5 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P c a n
• Hall space group symbol: -P 2n 2c
• Residual factor for all reflections: 0.0896
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.0892
• Weighted residual factors for all reflections included in the refinement: 0.1052
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No