Information card for entry 4128848

Structure parameters

• Formula: C22 H19 N5 O
• Calculated formula: C22 H19 N5 O
• SMILES: O=C(N)c1ccc2nccc(c3c(nn4CCCc34)c3nc(ccc3)C)c2c1
• 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: 27.938 ± 0.004 Å
• b: 8.0817 ± 0.0007 Å
• c: 22.004 ± 0.003 Å
• α: 90°
• β: 133.55 ± 0.03°
• γ: 90°
• Cell volume: 3601 ± 2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1078
• Residual factor for significantly intense reflections: 0.0681
• Weighted residual factors for significantly intense reflections: 0.1535
• Weighted residual factors for all reflections included in the refinement: 0.1761
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No