Information card for entry 7246094

Structure parameters

• Formula: C25 H24 Cl N5 O6
• Calculated formula: C25 H27 Cl N5 O6
• SMILES: Clc1cc2NC(=O)N(c2cc1)C1CC[NH+](CC1)CCCN1c2c(NC1=O)cccc2.O=C(O)CC(=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: 24.266 ± 0.004 Å
• b: 6.249 ± 0.001 Å
• c: 17.38 ± 0.002 Å
• α: 90°
• β: 110.14 ± 0.04°
• γ: 90°
• Cell volume: 2474.3 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0824
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1279
• Weighted residual factors for all reflections included in the refinement: 0.1393
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No