Information card for entry 7110043

Structure parameters

• Formula: C43 H51 N6 O8 S
• Calculated formula: C43 H51 N6 O8 S
• SMILES: c1ccccc1C1N(C(=O)OC(C)C)N2[C@](C(=O)N(C2=O)[C@@H](c2ccnc3ccccc23)[C@@H]2C[C@@H]3CC[NH+]2C[C@@H]3CC)(C(C)C)N=1.c1(ccc(cc1)C)S(=O)(=O)[O-].O
• Title of publication: Enantioselective synthesis of 1,2,4-triazolines catalyzed by a cinchona alkaloid-derived organocatalyst
• Authors of publication: Qian Shao; Jiean Chen; Meihua Tu; David W. Piotrowski; Yong Huang
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 11098
• a: 17.8231 ± 0.0003 Å
• b: 25.0117 ± 0.0017 Å
• c: 9.9239 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4423.9 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0888
• Residual factor for significantly intense reflections: 0.0793
• Weighted residual factors for significantly intense reflections: 0.2062
• Weighted residual factors for all reflections included in the refinement: 0.2168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.54
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No