Information card for entry 7156307

Structure parameters

• Chemical name: 1-(3-(3-nitro-2H-indazol-2-yl)phenyl)ethanone
• Formula: C15 H11 N3 O3
• Calculated formula: C15 H11 N3 O3
• Title of publication: Iron promoted C3-H nitration of 2H-indazole: direct access to 3-nitro-2H-indazoles.
• Authors of publication: Murugan, Arumugavel; Gorantla, Koteswar Rao; Mallik, Bhabani S.; Sharada, Duddu S.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2018
• Journal volume: 16
• Journal issue: 28
• Pages of publication: 5113 - 5118
• a: 7.8053 ± 0.0018 Å
• b: 8.2606 ± 0.0017 Å
• c: 11.869 ± 0.002 Å
• α: 91.064 ± 0.017°
• β: 108.89 ± 0.02°
• γ: 113.92 ± 0.02°
• Cell volume: 651.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1431
• Residual factor for significantly intense reflections: 0.0643
• Weighted residual factors for significantly intense reflections: 0.106
• Weighted residual factors for all reflections included in the refinement: 0.1402
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0545
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No