Information card for entry 4128859

Structure parameters

• Common name: TGF beta
• Formula: C26 H28 N6 O2
• Calculated formula: C26 H28 N6 O2
• SMILES: O=C(N)c1cc2c(c3c(nn4c3CCC4)c3nc(ccc3)C)ccnc2cc1.N1CCOCC1
• 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: 8.6946 ± 0.0004 Å
• b: 10.964 ± 0.0004 Å
• c: 12.9344 ± 0.0005 Å
• α: 77.737 ± 0.0016°
• β: 88.5612 ± 0.0017°
• γ: 79.1558 ± 0.0019°
• Cell volume: 1183.21 ± 0.08 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: 0.0695
• Residual factor for significantly intense reflections: 0.0654
• Weighted residual factors for significantly intense reflections: 0.1692
• Weighted residual factors for all reflections included in the refinement: 0.1772
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No