Information card for entry 1519692

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: 14.8632 ± 0.0005 Å
• b: 7.9124 ± 0.0002 Å
• c: 18.9392 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2227.32 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0466
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.1006
• Weighted residual factors for all reflections included in the refinement: 0.106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No