Information card for entry 7129021

Structure parameters

• Chemical name: 4-cyano-N,N',N'-trimethylbenzohydrazide
• Formula: C11 H13 N3 O
• Calculated formula: C11 H13 N3 O
• SMILES: O=C(N(N(C)C)C)c1ccc(cc1)C#N
• 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: 6.6018 ± 0.0004 Å
• b: 13.8377 ± 0.001 Å
• c: 12.6315 ± 0.0008 Å
• α: 90°
• β: 90.58 ± 0.002°
• γ: 90°
• Cell volume: 1153.88 ± 0.13 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0655
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1245
• Weighted residual factors for all reflections included in the refinement: 0.141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No