Information card for entry 1550124

Structure parameters

• Common name: Naftopidil_2,4,6-trihydroxybenzoic acid salt
• Formula: C31 H34 N2 O8
• Calculated formula: C31 H34 N2 O8
• SMILES: O(CC(O)C[NH+]1CCN(c2c(OC)cccc2)CC1)c1c2ccccc2ccc1.Oc1cc(O)c(C(=O)[O-])c(O)c1
• Title of publication: Systematic synthesis of a 6-component organic-salt alloy of naftopidil, and pentanary, quaternary and ternary multicomponent crystals
• Authors of publication: Dandela, Rambabu; Tothadi, Srinu; Marelli, Udaya Kiran; Nangia, Ashwini
• Journal of publication: IUCrJ
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 6
• a: 11.074 ± 0.002 Å
• b: 17.895 ± 0.003 Å
• c: 14 ± 0.002 Å
• α: 90°
• β: 92.859 ± 0.008°
• γ: 90°
• Cell volume: 2770.9 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0643
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1221
• Weighted residual factors for all reflections included in the refinement: 0.142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No