Information card for entry 7152790

Structure parameters

• Formula: C20 H16 Cl N5 O2
• Calculated formula: C20 H16 Cl N5 O2
• SMILES: c1(ccc(cc1)n1c(C)c(C(=O)NCc2cc(c3ccccc3)no2)nn1)Cl
• Title of publication: Chemoselective preparation of 1,2,3-triazole-isoxazole bisfunctional derivatives and their application in peptidomimetic synthesis.
• Authors of publication: Niu, Teng-Fei; Lv, Mei-Fang; Wang, Liang; Yi, Wen-Bin; Cai, Chun
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 6
• Pages of publication: 1040 - 1048
• a: 17.877 ± 0.006 Å
• b: 9.516 ± 0.003 Å
• c: 10.966 ± 0.003 Å
• α: 90°
• β: 91.469 ± 0.005°
• γ: 90°
• Cell volume: 1864.9 ± 1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0774
• Residual factor for significantly intense reflections: 0.0582
• Weighted residual factors for significantly intense reflections: 0.1813
• Weighted residual factors for all reflections included in the refinement: 0.2089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No