Information card for entry 1550099

Structure parameters

• Common name: Naftopidil_Benzoic acid_Salt
• Formula: C31 H34 N2 O5
• Calculated formula: C31 H34 N2 O5
• SMILES: [NH+]1(CCN(c2c(OC)cccc2)CC1)CC(O)COc1c2ccccc2ccc1.O=C(c1ccccc1)[O-]
• 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: 11.0695 ± 0.0002 Å
• b: 17.736 ± 0.0003 Å
• c: 13.5179 ± 0.0003 Å
• α: 90°
• β: 97.3794 ± 0.0019°
• γ: 90°
• Cell volume: 2631.97 ± 0.09 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: 0.0665
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.1488
• Weighted residual factors for all reflections included in the refinement: 0.153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No