Information card for entry 4128866

Structure parameters

• Formula: C25 H27 N5 O2
• Calculated formula: C25 H24 N5 O2
• Title of publication: A Prolific Solvate Former, Galunisertib, under the Pressure of Crystal Structure Prediction, Produces Ten Diverse Polymorphs.
• Authors of publication: Bhardwaj, Rajni M.; McMahon, Jennifer A.; Nyman, Jonas; Price, Louise S.; Konar, Sumit; Oswald, Iain D. H.; Pulham, Colin R.; Price, Sarah L.; Reutzel-Edens, Susan M
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 35
• Pages of publication: 13887 - 13897
• a: 8.048 ± 0.0008 Å
• b: 11.4825 ± 0.0013 Å
• c: 12.8727 ± 0.0013 Å
• α: 89.28 ± 0.007°
• β: 80.416 ± 0.007°
• γ: 79.313 ± 0.007°
• Cell volume: 1152.4 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1615
• Residual factor for significantly intense reflections: 0.1247
• Weighted residual factors for significantly intense reflections: 0.3621
• Weighted residual factors for all reflections included in the refinement: 0.3839
• Goodness-of-fit parameter for all reflections included in the refinement: 1.35
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No