Information card for entry 4031920

Structure parameters

• Formula: C14 H17 Cl N2 O4
• Calculated formula: C14 H17 Cl N2 O4
• SMILES: [C@H]1(CCN(CC(=O)OC)[C@H](C1)c1ccc(cc1)N(=O)=O)Cl.[C@@H]1(CCN(CC(=O)OC)[C@@H](C1)c1ccc(cc1)N(=O)=O)Cl
• 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: 7.6988 ± 0.0004 Å
• b: 10.1399 ± 0.0006 Å
• c: 10.4688 ± 0.0005 Å
• α: 98.485 ± 0.003°
• β: 110.24 ± 0.002°
• γ: 103.21 ± 0.003°
• Cell volume: 723.16 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0412
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0863
• Weighted residual factors for all reflections included in the refinement: 0.0904
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No