Information card for entry 7129020

Structure parameters

• Chemical name: 1,2-dimethyl-6-nitro-1H-indazol-3(2H)-one
• Formula: C9 H9 N3 O3
• Calculated formula: C9 H9 N3 O3
• SMILES: O=C1N(N(c2cc(N(=O)=O)ccc12)C)C
• Title of publication: n_N → π*_Ar interactions stabilize the <i>E</i>-ac isomers of arylhydrazides and facilitate their S_NAr autocyclizations.
• Authors of publication: Deka, Jugal Kishore Rai; Kalita, Debajit; Sahariah, Biswajit; Sarma, Bani Kanta
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 85
• Pages of publication: 11236 - 11239
• a: 12.3475 ± 0.0008 Å
• b: 18.8728 ± 0.0011 Å
• c: 3.9943 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 930.8 ± 0.09 ų
• Cell temperature: 302 ± 2 K
• Ambient diffraction temperature: 302 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.044
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.0937
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No