Information card for entry 4128847

Structure parameters

• Common name: TGF beta
• Formula: C22 H19 N5 O
• Calculated formula: C22 H19 N5 O
• SMILES: O=C(N)c1cc2c(ccnc2cc1)c1c(nn2CCCc12)c1nc(ccc1)C
• 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: 11.3011 ± 0.0003 Å
• b: 20.8473 ± 0.0005 Å
• c: 8.10637 ± 0.00017 Å
• α: 90°
• β: 98.879 ± 0.002°
• γ: 90°
• Cell volume: 1886.95 ± 0.08 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Goodness-of-fit parameter for all reflections: 3.86
• Method of determination: powder diffraction
• Diffraction radiation wavelength: 1.5418 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No