Information card for entry 2212808

Structure parameters

• Chemical name: 2-(4-Methylpiperazin-1-yliminomethyl)phenol
• Formula: C12 H17 N3 O
• Calculated formula: C12 H17 N3 O
• SMILES: N(=C/c1ccccc1O)\N1CCN(CC1)C
• Title of publication: 2-[(4-Methylpiperazin-1-yl)iminomethyl]phenol
• Authors of publication: Guo, Ming-Lin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 4
• Pages of publication: o1788 - o1789
• a: 14.581 ± 0.006 Å
• b: 6.033 ± 0.003 Å
• c: 15.675 ± 0.005 Å
• α: 90°
• β: 119.37 ± 0.03°
• γ: 90°
• Cell volume: 1201.7 ± 0.9 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.174
• Residual factor for significantly intense reflections: 0.0872
• Weighted residual factors for significantly intense reflections: 0.1708
• Weighted residual factors for all reflections included in the refinement: 0.2345
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes