Information card for entry 7246095

Structure parameters

• Formula: C24 H25 Cl N5 O6
• Calculated formula: C24 H25 Cl N5 O6
• SMILES: Clc1cc2NC(=O)N(c2cc1)C1CC[NH+](CC1)CCCN1c2c(NC1=O)cccc2.O=C(O)C(=O)[O-]
• Title of publication: Novel salts of the antiemetic drug domperidone: synthesis, characterization and physicochemical property investigation
• Authors of publication: Rekha Rout, Smruti; Kenguva, Gowtham; Giri, Lopamudra; Dandela, Rambabu
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 4
• Pages of publication: 513 - 524
• a: 14.917 ± 0.001 Å
• b: 10.099 ± 0.001 Å
• c: 16.199 ± 0.001 Å
• α: 90°
• β: 103.04 ± 0.01°
• γ: 90°
• Cell volume: 2377.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0661
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1316
• Weighted residual factors for all reflections included in the refinement: 0.158
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No