Information card for entry 7119836

Structure parameters

• Formula: C27 H33 N3 O7
• Calculated formula: C27 H33 N3 O7
• SMILES: O(C(=O)N1N(C(=N[C@]1(C(=O)OC)c1ccccc1)c1ccc(OC)cc1)C(=O)OC(C)(C)C)C(C)(C)C
• Title of publication: A chiral cobalt(ii) complex catalyzed asymmetric formal [3+2] cycloaddition for the synthesis of 1,2,4-triazolines.
• Authors of publication: Ma, Baiwei; Luo, Weiwei; Lin, Lili; Liu, Xiaohua; Feng, Xiaoming
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 29
• Pages of publication: 4077 - 4079
• a: 11.2888 ± 0.0004 Å
• b: 12.3949 ± 0.0004 Å
• c: 19.3 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2700.52 ± 0.15 ų
• Cell temperature: 135 ± 2 K
• Ambient diffraction temperature: 135 ± 2 K
• Number of distinct elements: 4
• 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: 0.051
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.131
• Weighted residual factors for all reflections included in the refinement: 0.135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No