Information card for entry 4510544

Structure parameters

• Formula: C13 H13 N3 O2
• Calculated formula: C13 H13 N3 O2
• SMILES: C(=O)(c1ccccc1)N/N=C/c1ccccn1.O
• Title of publication: Substituent and Solvent Effects on Intermolecular Interactions in Crystals ofN-Acylhydrazone Derivatives: Single-Crystal X-ray, Solid-State NMR, and Computational Studies
• Authors of publication: Mazur, Liliana; Jarzembska, Katarzyna N.; Kamiński, Radosław; Woźniak, Krzysztof; Pindelska, Edyta; Zielińska-Pisklak, Monika
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 5
• Pages of publication: 2263
• a: 6.978 ± 0.001 Å
• b: 11.921 ± 0.002 Å
• c: 29.198 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2428.8 ± 0.7 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0248
• Residual factor for significantly intense reflections: 0.0248
• Weighted residual factors for significantly intense reflections: 0.0305
• Weighted residual factors for all reflections included in the refinement: 0.0305
• Goodness-of-fit parameter for all reflections included in the refinement: 1.36
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No