Information card for entry 1519693

Structure parameters

• Formula: C25 H23 N5 O3
• Calculated formula: C25 H23 N5 O3
• SMILES: O(c1ccc(cc1)C(=O)c1[nH]c2ccccc2n1)c1nccnc1C1CCN(CC1)C(=O)C
• Title of publication: Selection of a Suitable Physical Form and Development of a Crystallization Process for a PDE10A Inhibitor Exhibiting Enantiotropic Polymorphism
• Authors of publication: Kiang, Y.-H.; Bercot, Eric A.; Wu, Qiong; Liu, Jodi; Milburn, Robert R.; Cohen, Dawn E.; Borths, Christopher J.; Saw, Robert E.; Staples, Richard J.; Davis, Carl; Thiel, Oliver R.
• Journal of publication: Organic Process Research & Development
• Year of publication: 2015
• Journal volume: 19
• Journal issue: 12
• Pages of publication: 1849
• a: 18.0735 ± 0.0013 Å
• b: 12.3153 ± 0.0012 Å
• c: 9.8022 ± 0.0008 Å
• α: 90°
• β: 91.823 ± 0.005°
• γ: 90°
• Cell volume: 2180.7 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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
• Residual factor for all reflections: 0.0653
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1136
• Weighted residual factors for all reflections included in the refinement: 0.1259
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No