Information card for entry 2312320

Structure parameters

• Common name: BI-3812
• 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 H32 Cl N7 O5
• Calculated formula: C52 H64 Cl2 N14 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: 8.433 Å
• b: 13.424 Å
• c: 13.68 Å
• α: 108.22°
• β: 103.75°
• γ: 107.49°
• Cell volume: 1305.6 ų
• Cell temperature: 80 K
• Ambient diffraction temperature: 293 ± 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: 0.3847
• Residual factor for significantly intense reflections: 0.3668
• Weighted residual factors for significantly intense reflections: 0.6942
• Weighted residual factors for all reflections included in the refinement: 0.7102
• Goodness-of-fit parameter for all reflections included in the refinement: 3.613
• Diffraction radiation wavelength: 0.0251 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No