Information card for entry 4128842

Structure parameters

• Formula: C22 H19 N5 O
• Calculated formula: C22 H19 N5 O
• SMILES: O=C(N)c1ccc2nccc(c2c1)c1c(nn2c1CCC2)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: 18.9981 ± 0.0011 Å
• b: 9.8532 ± 0.0006 Å
• c: 21.8829 ± 0.0013 Å
• α: 90°
• β: 113.219 ± 0.003°
• γ: 90°
• Cell volume: 3764.5 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0541
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.0947
• Weighted residual factors for all reflections included in the refinement: 0.1011
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No