Information card for entry 4128857

Structure parameters

• Common name: TGF Beta
• Formula: C30 H35 N5 O5
• Calculated formula: C30 H35 N5 O5
• SMILES: O=C(N)c1cc2c(c3c(nn4c3CCC4)c3nc(ccc3)C)ccnc2cc1.O1CCOCC1.O1CCOCC1
• 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: 10.6011 ± 0.0008 Å
• b: 11.6654 ± 0.0009 Å
• c: 12.5667 ± 0.0009 Å
• α: 69.035 ± 0.003°
• β: 86.603 ± 0.002°
• γ: 81.573 ± 0.002°
• Cell volume: 1435.49 ± 0.19 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: 0.0364
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0871
• Weighted residual factors for all reflections included in the refinement: 0.0882
• 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