Information card for entry 4128846

Structure parameters

• Common name: TGF Beta
• Formula: C22 H19 N5 O
• Calculated formula: C22 H19 N5 O
• SMILES: O=C(N)c1cc2c(c3c4n(nc3c3nc(ccc3)C)CCC4)ccnc2cc1
• 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: 8.5537 ± 0.0002 Å
• b: 11.3718 ± 0.0004 Å
• c: 11.5674 ± 0.0005 Å
• α: 65.784 ± 0.003°
• β: 105.495 ± 0.003°
• γ: 77.315 ± 0.002°
• Cell volume: 916.89 ± 0.07 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Goodness-of-fit parameter for all reflections: 3.164
• Method of determination: powder diffraction
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54081 Å
• Diffraction radiation type: CuKα~1~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No