Information card for entry 2312319

Structure parameters

• Common name: BI-3812, pentahydrate
• Chemical name: 1-(5-chloro-4-((8-methoxy-1-methyl-3-(2-(methylamino)-2-oxoethoxy)-2-oxo-1,2-dihydroquinolin-6-yl)amino)pyrimidin-2-yl)-N,N-dimethylpiperidine-4-carboxamide
• Formula: C26 H42 Cl N7 O10
• Calculated formula: C26 H42 Cl N7 O10
• Title of publication: Molecular replacement for small-molecule crystal structure determination from X-ray and electron diffraction data with reduced resolution.
• Authors of publication: Gorelik, Tatiana E.; Lukat, Peer; Kleeberg, Christian; Blankenfeldt, Wulf; Mueller, Rolf
• Journal of publication: Acta crystallographica. Section A, Foundations and advances
• Year of publication: 2023
• Journal volume: 79
• Journal issue: Pt 6
• Pages of publication: 504 - 514
• a: 8.948 ± 0.002 Å
• b: 12.19 ± 0.002 Å
• c: 14.881 ± 0.002 Å
• α: 83.865 ± 0.002°
• β: 75.6 ± 0.003°
• γ: 80.454 ± 0.004°
• Cell volume: 1546.7 ± 0.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0433
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.1193
• Weighted residual factors for all reflections included in the refinement: 0.1211
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.61992 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes