Information card for entry 2242794

Structure parameters

• Chemical name: 5-[(5-Nitro-1<i>H</i>-indazol-1-yl)methyl]-3-phenyl-4,5-dihydroisoxazole
• Formula: C17 H14 N4 O3
• Calculated formula: C17 H14 N4 O3
• SMILES: O1N=C(CC1Cn1ncc2c1ccc(N(=O)=O)c2)c1ccccc1
• Title of publication: Crystal structure and Hirshfeld surface analysis of 5-[(5-nitro-1<i>H</i>-indazol-1-yl)methyl]-3-phenyl-4,5-dihydroisoxazole
• Authors of publication: Boulhaoua, Mohammed; Kansiz, Sevgi; El Hafi, Mohamed; Lahmidi, Sanae; Dege, Necmi; Benchidmi, Mohammed; Mague, Joel T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 1
• Pages of publication: 71 - 74
• a: 7.8595 ± 0.0004 Å
• b: 11.8831 ± 0.0007 Å
• c: 15.5716 ± 0.0009 Å
• α: 90°
• β: 101.853 ± 0.001°
• γ: 90°
• Cell volume: 1423.3 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0496
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1161
• Weighted residual factors for all reflections included in the refinement: 0.1198
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes