Information card for entry 7246090

Structure parameters

• Formula: C28 H32 Cl N5 O10
• Calculated formula: C28 H32 Cl N5 O10
• SMILES: Clc1cc2NC(=O)N(c2cc1)C1CC[NH+](CC1)CCCN1C(=O)Nc2c1cccc2.OC(C(=O)[O-])(CC(=O)O)CC(=O)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: 10.639 ± 0.003 Å
• b: 11.7 ± 0.002 Å
• c: 13.178 ± 0.003 Å
• α: 77.2 ± 0.01°
• β: 75.01 ± 0.04°
• γ: 66 ± 0.01°
• Cell volume: 1434.9 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0744
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1532
• Weighted residual factors for all reflections included in the refinement: 0.175
• Goodness-of-fit parameter for all reflections included in the refinement: 0.929
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No