Information card for entry 2004039

Structure parameters

• Chemical name: 1-[(4-Fluorophenyl)methyl]-N-[1-[2-(4-methoxyphenyl)ethyl]-4-piperidinyl]- 1H-benzimidazol-2-amine
• Formula: C28 H31 F N4 O
• Calculated formula: C28 H31 F N4 O
• SMILES: COc1ccc(cc1)CCN1CCC(CC1)Nc1nc2c(n1Cc1ccc(cc1)F)cccc2
• Title of publication: 1-[(4-Fluorophenyl)methyl]-<i>N</i>-{1-[2-(4-methoxyphenyl)ethyl]-4-piperidyl}-1<i>H</i>-benzimidazol-2-amine (Astemizole)
• Authors of publication: Peeters, O. M.; Blaton, N. M.; De Ranter, C. J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 10
• Pages of publication: 2132 - 2135
• a: 49.34 ± 0.01 Å
• b: 10.675 ± 0.002 Å
• c: 9.372 ± 0.002 Å
• α: 90°
• β: 98.22 ± 0.02°
• γ: 90°
• Cell volume: 4885.6 ± 1.7 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0547
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for all reflections: 0.1225
• Weighted residual factors for significantly intense reflections: 0.1065
• Goodness-of-fit parameter for all reflections: 1.054
• Goodness-of-fit parameter for significantly intense reflections: 1.067
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No