Information card for entry 7132844

Structure parameters

• Formula: C14 H11 N3 O2
• Calculated formula: C14 H11 N3 O2
• SMILES: n1n(cc2c1c(N(=O)=O)ccc2)c1cc(C)ccc1
• Title of publication: Site-selective direct nitration of 2<i>H</i>-indazoles: easy access to 7-nitroindazoles.
• Authors of publication: Bhattacharjee, Suvam; Hajra, Alakananda
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 30
• Pages of publication: 4076 - 4079
• a: 8.1213 ± 0.0007 Å
• b: 11.1938 ± 0.0009 Å
• c: 13.6325 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1239.31 ± 0.18 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 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: 0.0318
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0761
• Weighted residual factors for all reflections included in the refinement: 0.0781
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No