Information card for entry 2203533

Structure parameters

• Chemical name: 2-(4-methylpiperazin-4-ium-1-carbonyl)benzoate monohydrate
• Formula: C13 H18 N2 O4
• Calculated formula: C13 H18 N2 O4
• SMILES: N1(CC[NH+](CC1)C)C(=O)c1c(cccc1)C(=O)[O-].O
• Title of publication: 2-(4-Methylpiperazin-4-ium-1-ylcarbonyl)benzoate monohydrate
• Authors of publication: Guo, Ming-Lin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 5
• Pages of publication: o738 - o739
• a: 11.494 ± 0.006 Å
• b: 12.754 ± 0.005 Å
• c: 10.252 ± 0.004 Å
• α: 90°
• β: 116.478 ± 0.006°
• γ: 90°
• Cell volume: 1345.2 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.073
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0948
• Weighted residual factors for all reflections included in the refinement: 0.1103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes