Information card for entry 4128853

Structure parameters

• Common name: TGF Beta
• Formula: C25 H27 N5 O2
• Calculated formula: C25 H27 N5 O2
• SMILES: O=C(N)c1cc2c(nccc2c2c(nn3c2CCC3)c2nc(ccc2)C)cc1.OC(C)C
• 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: 7.772 ± 0.0011 Å
• b: 11.8319 ± 0.0018 Å
• c: 12.8267 ± 0.0017 Å
• α: 89.03 ± 0.009°
• β: 74.293 ± 0.008°
• γ: 82.225 ± 0.01°
• Cell volume: 1124.8 ± 0.3 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: 0.0927
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1152
• Weighted residual factors for all reflections included in the refinement: 0.128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No