Information card for entry 8105557

Structure parameters

• Formula: C12 H13 N3 O
• Calculated formula: C12 H13 N3 O
• SMILES: c1ccc(nn1)NCc1ccc(cc1)OC
• Title of publication: Crystal structure of N-(4-methoxybenzyl)pyridazin-3-amine- a rare Z′ = 4 structure, C12H13N3O
• Authors of publication: Lou, Xin-Hua; Zhou, Qing-Li; Liu, Wen-Yuan; Hu, Xue-Qing
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2018
• Journal volume: 234
• Journal issue: 1
• Pages of publication: 105 - 107
• a: 10.2233 ± 0.0009 Å
• b: 10.2902 ± 0.0009 Å
• c: 24.2253 ± 0.0019 Å
• α: 86.607 ± 0.007°
• β: 88.529 ± 0.007°
• γ: 62.515 ± 0.009°
• Cell volume: 2256.9 ± 0.4 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291.15 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0583
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1113
• Weighted residual factors for all reflections included in the refinement: 0.1239
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No