Information card for entry 2237262

Structure parameters

• Chemical name: 4-Diphenylmethyl-1-[(<i>E</i>)-3-phenylprop-2-en-1-yl]piperazin-1-ium (2<i>Z</i>)-3-carboxyprop-2-enoate
• Formula: C30 H32 N2 O4
• Calculated formula: C30 H32 N2 O4
• SMILES: OC(=O)/C=C/C(=O)[O-].N1(C(c2ccccc2)c2ccccc2)CC[NH+](CC1)C/C=C/c1ccccc1
• Title of publication: Cinnarizinium fumarate
• Authors of publication: Kavitha, C. N.; Yildirim, Sema Ōztūrk; Jasinski, Jerry P.; Yathirajan, H. S.; Butcher, Ray J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 1
• Pages of publication: o142 - o143
• a: 21.9467 ± 0.0004 Å
• b: 10.43729 ± 0.00018 Å
• c: 11.20623 ± 0.00019 Å
• α: 90°
• β: 90.0458 ± 0.0015°
• γ: 90°
• Cell volume: 2566.94 ± 0.08 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0527
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1119
• Weighted residual factors for all reflections included in the refinement: 0.1211
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes