Information card for entry 1553254

Structure parameters

• Formula: C27 H28 Br N5 O3
• Calculated formula: C27 H28 Br N5 O3
• Title of publication: Discovery of 4,7-Diamino-5-(4-phenoxyphenyl)-6-methylene-pyrimido[5,4- b]pyrrolizines as Novel Bruton's Tyrosine Kinase Inhibitors.
• Authors of publication: Xue, Yu; Song, Peiran; Song, Zilan; Wang, Aoli; Tong, Linjiang; Geng, Meiyu; Ding, Jian; Liu, Qingsong; Sun, Liping; Xie, Hua; Zhang, Ao
• Journal of publication: Journal of medicinal chemistry
• Year of publication: 2018
• Journal volume: 61
• Journal issue: 10
• Pages of publication: 4608 - 4627
• a: 13.774 ± 0.004 Å
• b: 18.775 ± 0.006 Å
• c: 10.658 ± 0.003 Å
• α: 90°
• β: 110.084 ± 0.009°
• γ: 90°
• Cell volume: 2588.6 ± 1.3 ų
• Cell temperature: 205 K
• Ambient diffraction temperature: 205 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1236
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1108
• Weighted residual factors for all reflections included in the refinement: 0.1366
• Goodness-of-fit parameter for all reflections included in the refinement: 0.967
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No