Information card for entry 4128856

Structure parameters

• Common name: TGF Beta
• Formula: C27 H31 N5 O2
• Calculated formula: C27 H31 N5 O2
• SMILES: OCCC(C)C.O=C(N)c1cc2c(nccc2c2c(nn3c2CCC3)c2nc(ccc2)C)cc1
• 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: 8.0879 ± 0.0006 Å
• b: 12.3578 ± 0.0009 Å
• c: 12.8909 ± 0.0009 Å
• α: 85.722 ± 0.003°
• β: 77.875 ± 0.003°
• γ: 74.707 ± 0.003°
• Cell volume: 1214.83 ± 0.15 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: 0.0405
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0908
• Weighted residual factors for all reflections included in the refinement: 0.0934
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No