Information card for entry 2005409

Structure parameters

• Chemical name: cis-2-sec-Butyl-4-[4-(4-{4-[2-(2,4-dichlorophenyl)- 2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-ylmethoxy]phenyl}- piperazin-1-yl)phenyl]-2,4-dihydro-1,2,4-triazol-3-one
• Formula: C35 H38 Cl2 N8 O4
• Calculated formula: C39 H47 Cl2 N8 O4
• Title of publication: <i>cis</i>-2-<i>sec</i>-Butyl-4-{4-[4-(4-{[2-(2,4-dichlorophenyl)-2-(1<i>H</i>-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)-1-piperazinyl]phenyl}-2,4-dihydro-3<i>H</i>-1,2,4-triazol-3-one (Itraconazole)
• Authors of publication: Peeters, O. M.; Blaton, N. M.; De Ranter, C. J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 9
• Pages of publication: 2225 - 2229
• a: 8.6202 ± 0.0003 Å
• b: 20.154 ± 0.001 Å
• c: 21.0425 ± 0.0009 Å
• α: 73.497 ± 0.004°
• β: 89.067 ± 0.003°
• γ: 79.781 ± 0.004°
• Cell volume: 3447.3 ± 0.3 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1151
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for all reflections: 0.2
• Weighted residual factors for significantly intense reflections: 0.1461
• Goodness-of-fit parameter for all reflections: 1.02
• Goodness-of-fit parameter for significantly intense reflections: 1.026
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No