Information card for entry 7221776

Structure parameters

• Formula: C15 H18 N2 O3
• Calculated formula: C15 H18 N2 O3
• SMILES: o1c(C(=O)N/N=C/c2ccc(C(C)C)cc2)ccc1.O
• Title of publication: Synthesis, structure, characterization and theoretical studies of NLO active furan-2-carbohydrazide monohydrate derivative single crystals
• Authors of publication: Meenatchi, V.; Agilandeshwari, R.; Meenakshisundaram, SP.
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 4.715 ± 0.002 Å
• b: 12.331 ± 0.005 Å
• c: 24.742 ± 0.011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1438.5 ± 1.1 ų
• Cell temperature: 273.15 K
• Ambient diffraction temperature: 273.15 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: 0.0615
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.0981
• Weighted residual factors for all reflections included in the refinement: 0.1029
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0783
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No