Information card for entry 4128855

Structure parameters

• Common name: TGF beta
• Formula: C26 H29 N5 O2
• Calculated formula: C26 H29 N5 O2
• SMILES: O=C(c1cc2c(nccc2c2c(nn3c2CCC3)c2nc(ccc2)C)cc1)N.O[C@@H](C)CC
• 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: 8.1676 ± 0.0002 Å
• b: 11.9112 ± 0.0003 Å
• c: 12.7014 ± 0.0003 Å
• α: 89.4745 ± 0.0011°
• β: 81.236 ± 0.0014°
• γ: 75.9211 ± 0.0011°
• Cell volume: 1184.05 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0544
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1258
• Weighted residual factors for all reflections included in the refinement: 0.1324
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No