Information card for entry 4128864

Structure parameters

• Formula: C24 H25 N5 O2
• Calculated formula: C24 H25 N5 O2
• SMILES: NC(=O)c1cc2c(nccc2c2c(nn3c2CCC3)c2nc(ccc2)C)cc1.OCC
• 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: 8.11 ± 0.0004 Å
• b: 11.6569 ± 0.0006 Å
• c: 12.7599 ± 0.0006 Å
• α: 90.026 ± 0.004°
• β: 99.248 ± 0.004°
• γ: 101.238 ± 0.004°
• Cell volume: 1167.15 ± 0.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1131
• Residual factor for significantly intense reflections: 0.0807
• Weighted residual factors for significantly intense reflections: 0.187
• Weighted residual factors for all reflections included in the refinement: 0.2116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No