Information card for entry 2203159

Structure parameters

• Common name: Metoclopramide Sulphate
• Chemical name: 4-Ammonio-5-chloro-N-[2-(N,N-diethylammonio)ethyl]-2-methoxybenzamide sulfate
• Formula: C14 H24 Cl N3 O6 S
• Calculated formula: C14 H24 Cl N3 O6 S
• SMILES: S(=O)(=O)([O-])[O-].c1(c(cc(c(c1)Cl)[NH3+])OC)C(=O)NCC[NH+](CC)CC
• Title of publication: 4-Ammonio-5-chloro-<i>N</i>-[2-(<i>N,N</i>-diethylammonio)ethyl]-2-methoxybenzamide sulfate
• Authors of publication: Girija, C. R.; Noor Shahina Begum
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 2
• Pages of publication: o260 - o261
• a: 9.1514 ± 0.0002 Å
• b: 16.5218 ± 0.0003 Å
• c: 12.8524 ± 0.0003 Å
• α: 90°
• β: 97.186 ± 0.001°
• γ: 90°
• Cell volume: 1927.99 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0842
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.1575
• Weighted residual factors for all reflections included in the refinement: 0.1785
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No