Information card for entry 4128854

Structure parameters

• Common name: TGF Beta
• Formula: C26 H29 N5 O2
• Calculated formula: C26 H29 N5 O2
• SMILES: O=C(N)c1cc2c(nccc2c2c(nn3c2CCC3)c2nc(ccc2)C)cc1.OCCCC
• 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: 8.1145 ± 0.0008 Å
• b: 12.0611 ± 0.0013 Å
• c: 12.5401 ± 0.0013 Å
• α: 88.454 ± 0.005°
• β: 79.842 ± 0.004°
• γ: 76.813 ± 0.005°
• Cell volume: 1176.1 ± 0.2 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: 0.0454
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.1053
• Weighted residual factors for all reflections included in the refinement: 0.1083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No