Information card for entry 7247961

Structure parameters

• Common name: Domperidone orotate
• Chemical name: Domperidone orotate
• Formula: C27 H28 Cl N7 O6
• Calculated formula: C27 H28 Cl N7 O6
• SMILES: c1(cc2c(cc1)N(C(=O)N2)C1CC[NH+](CC1)CCCN1C(=O)Nc2ccccc12)Cl.C(=O)(C1=CC(=O)NC(=O)N1)[O-]
• Title of publication: New drug–drug and drug–nutraceutical salts of anti-emetic drug domperidone: structural and physicochemical aspects of new salts
• Authors of publication: Nechipadappu, Sunil Kumar; Swain, Debasish
• Journal of publication: CrystEngComm
• Year of publication: 2024
• Journal volume: 26
• Journal issue: 7
• Pages of publication: 926 - 942
• a: 7.5379 ± 0.0004 Å
• b: 11.3926 ± 0.0006 Å
• c: 15.869 ± 0.0008 Å
• α: 99.679 ± 0.002°
• β: 102.801 ± 0.002°
• γ: 91.935 ± 0.002°
• Cell volume: 1306.4 ± 0.12 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.1688
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.1162
• Weighted residual factors for all reflections included in the refinement: 0.1545
• Goodness-of-fit parameter for all reflections included in the refinement: 0.927
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No