Information card for entry 2228764

Structure parameters

• Chemical name: 2-Methoxy-4-[(4-methylpiperazin-1-yl)iminomethyl]phenol
• Formula: C13 H19 N3 O2
• Calculated formula: C13 H19 N3 O2
• SMILES: Oc1c(OC)cc(cc1)/C=N/N1CCN(C)CC1
• Title of publication: 2-Methoxy-4-[(4-methylpiperazin-1-yl)iminomethyl]phenol
• Authors of publication: Zhou, Li-Na; Yan, Long; Zhou, Hui-Liang; Yang, Qing-Feng; Hu, Qi-Lin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 1
• Pages of publication: o100
• a: 12.179 ± 0.002 Å
• b: 18.624 ± 0.003 Å
• c: 6.0187 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1365.2 ± 0.4 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: 0.0635
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.069
• Weighted residual factors for all reflections included in the refinement: 0.0769
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes