Information card for entry 7230139

Structure parameters

• Formula: C14 H13 N3 O2
• Calculated formula: C14 H13 N3 O2
• SMILES: N(/N=C/c1c(O)cccc1)C(=O)c1ccc(N)cc1
• Title of publication: Comparative studies on conventional and solvent-free synthesis toward hydrazones: application of PXRD and chemometric data analysis in mechanochemical reaction monitoring
• Authors of publication: Pisk, Jana; Hrenar, Tomica; Rubčić, Mirta; Pavlović, Gordana; Damjanović, Vladimir; Lovrić, Jasna; Cindrić, Marina; Vrdoljak, Višnja
• Journal of publication: CrystEngComm
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 13
• Pages of publication: 1804
• a: 20.911 ± 0.002 Å
• b: 5.3366 ± 0.0005 Å
• c: 10.8719 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1213.23 ± 0.19 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0766
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.0698
• Weighted residual factors for all reflections included in the refinement: 0.0802
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No