Information card for entry 4505964

Structure parameters

• Formula: C18 H21 Cl2 N3 O2
• Calculated formula: C18 H21 Cl2 N3 O2
• SMILES: Clc1c(Nc2c(C(=O)[O-])cccc2)c(Cl)ccc1C.[NH2+]1CCNCC1
• Title of publication: High Solubility Piperazine Salts of the Nonsteroidal Anti-Inflammatory Drug (NSAID) Meclofenamic Acid
• Authors of publication: Sanphui, Palash; Bolla, Geetha; Nangia, Ashwini
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 4
• Pages of publication: 2023
• a: 16.3805 ± 0.0013 Å
• b: 8.3717 ± 0.0005 Å
• c: 14.4609 ± 0.0011 Å
• α: 90°
• β: 102.347 ± 0.008°
• γ: 90°
• Cell volume: 1937.2 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.1676
• Residual factor for significantly intense reflections: 0.0641
• Weighted residual factors for significantly intense reflections: 0.1547
• Weighted residual factors for all reflections included in the refinement: 0.1851
• Goodness-of-fit parameter for all reflections included in the refinement: 0.933
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No