Information card for entry 4128867

Structure parameters

• Common name: TGF beta
• Formula: C27 H28 N5 O2
• Calculated formula: C27 H27 N5 O2
• SMILES: CC1OCCC1.NC(=O)c1cc2c(ccnc2cc1)c1c2n(nc1c1nc(ccc1)C)CCC2
• 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: 8.5823 ± 0.0011 Å
• b: 11.0257 ± 0.0018 Å
• c: 12.7778 ± 0.0016 Å
• α: 101.925 ± 0.012°
• β: 92.429 ± 0.011°
• γ: 97.579 ± 0.012°
• Cell volume: 1169.7 ± 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: 0.2279
• Residual factor for significantly intense reflections: 0.1326
• Weighted residual factors for significantly intense reflections: 0.3086
• Weighted residual factors for all reflections included in the refinement: 0.3683
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No