Information card for entry 7246098

Structure parameters

• Formula: C29 H30 Cl N5 O6
• Calculated formula: C29 H30 Cl N5 O6
• SMILES: Clc1cc2NC(=O)N(c2cc1)C1CC[NH+](CC1)CCCN1C(=O)Nc2c1cccc2.Oc1cc(O)c(C(=O)[O-])cc1
• 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: 12.954 ± 0.005 Å
• b: 10.892 ± 0.004 Å
• c: 19.82 ± 0.009 Å
• α: 90°
• β: 98.09 ± 0.01°
• γ: 90°
• Cell volume: 2768.7 ± 1.9 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: 0.1324
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.1357
• Weighted residual factors for all reflections included in the refinement: 0.1999
• Goodness-of-fit parameter for all reflections included in the refinement: 0.96
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No