Information card for entry 2105490

Structure parameters

• Formula: C22 H24 Cl N5 O2
• Calculated formula: C22 H24 Cl N5 O2
• SMILES: C1(=O)Nc2cc(ccc2N1C1CCN(CC1)CCCn1c(=O)[nH]c2ccccc12)Cl
• Title of publication: Structure and properties of domperidone and its succinate salt
• Authors of publication: Bruni, Giovanna; Maietta, Mariarosa; Scotti, Federico; Maggi, Lauretta; Bini, Marcella; Ferrari, Stefania; Capsoni, Doretta; Boiocchi, Massimo; Berbenni, Vittorio; Milanese, Chiara; Girella, Alessandro; Marini, Amedeo
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 4
• Pages of publication: 362 - 370
• a: 20.214 ± 0.002 Å
• b: 6.8155 ± 0.0009 Å
• c: 15.863 ± 0.0019 Å
• α: 90°
• β: 109.604 ± 0.009°
• γ: 90°
• Cell volume: 2058.7 ± 0.4 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: 0.0955
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.098
• Weighted residual factors for all reflections included in the refinement: 0.1167
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes