Information card for entry 7246096

Structure parameters

• Formula: C27 H28 Cl N7 O4
• Calculated formula: C27 H28 Cl N7 O4
• SMILES: Clc1ccc2N(C3CC[NH+](CCCN4c5c(NC4=O)cccc5)CC3)C(=O)Nc2c1.[O-]C(=O)c1cnccn1
• 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: 18.068 ± 0.009 Å
• b: 9.615 ± 0.005 Å
• c: 16.759 ± 0.008 Å
• α: 90°
• β: 116.929 ± 0.007°
• γ: 90°
• Cell volume: 2596 ± 2 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1523
• Residual factor for significantly intense reflections: 0.0728
• Weighted residual factors for significantly intense reflections: 0.1911
• Weighted residual factors for all reflections included in the refinement: 0.2466
• Goodness-of-fit parameter for all reflections included in the refinement: 1.274
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No