Information card for entry 7230137

Structure parameters

• Formula: C15 H17 N3 O4
• Calculated formula: C15 H17 N3 O4
• SMILES: N(/N=C/c1c(O)c(OC)ccc1)C(=O)c1cnccc1.OC
• 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: 8.7634 ± 0.0006 Å
• b: 19.3464 ± 0.0011 Å
• c: 8.8479 ± 0.0007 Å
• α: 90°
• β: 96.305 ± 0.007°
• γ: 90°
• Cell volume: 1491 ± 0.18 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.095
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1132
• Weighted residual factors for all reflections included in the refinement: 0.1304
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No