Information card for entry 8107148

Structure parameters

• Chemical name: (E)-2,2'-(3-((3-bromophenyl)imino)-5-(tert-butyl)-3H-pyrrolo [3,2,1-ij] cinnoline-2,8-diyl)bis(prop-an-2-ol)
• Formula: C26 H30 Br N3 O2
• Calculated formula: C26 H30 Br N3 O2
• Title of publication: Crystal structure of 4-(4-((3-bromophenyl)amino)-6-(tert-butyl)-3-(2-hydroxypropan-2-yl)cinnolin-8-yl)-2-methylbut-3-yn-2-ol, C26H30BrN3O2
• Authors of publication: Yuan, Yue-Hua; Yin, Qiang-Feng; Tian, Mao-Zhong; Feng, Feng
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2016
• Journal volume: 231
• Journal issue: 4
• Pages of publication: 1211 - 1213
• a: 12.257 ± 0.003 Å
• b: 12.451 ± 0.003 Å
• c: 17.325 ± 0.003 Å
• α: 92.05 ± 0.03°
• β: 107.04 ± 0.03°
• γ: 93.96 ± 0.03°
• Cell volume: 2517.5 ± 1.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.084
• Residual factor for significantly intense reflections: 0.0722
• Weighted residual factors for significantly intense reflections: 0.1837
• Weighted residual factors for all reflections included in the refinement: 0.1929
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No