Information card for entry 7129018

Structure parameters

• Chemical name: N,N',N'-trimethyl-4-nitrobenzohydrazide
• Formula: C10 H13 N3 O3
• Calculated formula: C10 H13 N3 O3
• SMILES: O=C(N(N(C)C)C)c1ccc(N(=O)=O)cc1
• 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: 6.0949 ± 0.0002 Å
• b: 9.8024 ± 0.0003 Å
• c: 18.4664 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1103.27 ± 0.06 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 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: 0.0473
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0833
• Weighted residual factors for all reflections included in the refinement: 0.0914
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No