Information card for entry 1553255

Structure parameters

• Formula: C12 H11 N O3
• Calculated formula: C12 H11 N O3
• SMILES: O=C1N(C(=O)c2c1cccc2)[C@H](C=C)CO
• 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: 6.917 ± 0.0003 Å
• b: 8.4769 ± 0.0003 Å
• c: 18.1729 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1065.56 ± 0.07 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0475
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.1132
• Weighted residual factors for all reflections included in the refinement: 0.1224
• Goodness-of-fit parameter for all reflections included in the refinement: 0.962
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No