Information card for entry 2244148

Structure parameters

• Common name: Ebastinium hydrogen fumarate
• Chemical name: 1-[4-(4-<i>tert</i>-Butylphenyl)-4-oxobutyl]-4-(diphenylmethoxy)piperidin-1-ium (<i>E</i>)-3-carboxy-1-hydroxyprop-2-en-1-olate
• Formula: C36 H43 N O6
• Calculated formula: C36 H43 N O6
• Title of publication: Synthesis and crystal structure of ebastinium hydrogen fumarate
• Authors of publication: Priyanka, Prabhakar; Jayanna, Bidarur K.; Kiran Kumar, Haruvegowda; Vinaya; Divakara, Thayamma R.; Yathirajan, Hemmige S.; Parkin, Sean
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 9
• a: 27.091 ± 0.003 Å
• b: 6.2408 ± 0.0005 Å
• c: 18.685 ± 0.002 Å
• α: 90°
• β: 90.975 ± 0.003°
• γ: 90°
• Cell volume: 3158.6 ± 0.5 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 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: 0.0731
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.103
• Weighted residual factors for all reflections included in the refinement: 0.1137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes