Information card for entry 7224566

Structure parameters

• Formula: C20 H21 N5 O4
• Calculated formula: C20 H21 N5 O4
• SMILES: O=C(OC)[C@]1(N2[C@H]([C@H]3C(=O)N(C(=O)[C@@H]13)CC)c1c(n3nncc3C2)cccc1)C.O=C(OC)[C@@]1(N2[C@@H]([C@@H]3C(=O)N(C(=O)[C@H]13)CC)c1c(n3nncc3C2)cccc1)C
• Title of publication: A pot-economical and diastereoselective synthesis involving catalyst-free click reaction for fused-triazolobenzodiazepines
• Authors of publication: Zhang, Xiaofeng; Zhi, Sanjun; Wang, Wei; Liu, Shuai; Jasinski, Jerry P.; Zhang, Wei
• Journal of publication: Green Chem.
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 9
• Pages of publication: 2642
• a: 9.9263 ± 0.0003 Å
• b: 15.4568 ± 0.0005 Å
• c: 12.4445 ± 0.0004 Å
• α: 90°
• β: 96.737 ± 0.003°
• γ: 90°
• Cell volume: 1896.16 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0457
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.1093
• Weighted residual factors for all reflections included in the refinement: 0.1141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No