Information card for entry 4128840

Structure parameters

• Formula: C22 H19 N5 O
• Calculated formula: C22 H19 N5 O
• SMILES: O=C(N)c1cc2c(c3c4n(nc3c3nc(C)ccc3)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: 8.2116 ± 0.0011 Å
• b: 11.5104 ± 0.0014 Å
• c: 11.8746 ± 0.0018 Å
• α: 102.001 ± 0.01°
• β: 105.368 ± 0.011°
• γ: 102.349 ± 0.009°
• Cell volume: 1014.6 ± 0.3 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: 0.2542
• Residual factor for significantly intense reflections: 0.1506
• Weighted residual factors for significantly intense reflections: 0.3149
• Weighted residual factors for all reflections included in the refinement: 0.3669
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No