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Information card for entry 1519693
Preview
| Coordinates | 1519693.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1519693.cif |
| 173603 | 2016-01-06 | cif/ Updating files of 1519692, 1519693 Original log message: Adding full bibliography for 1519692--1519693.cif. |
1519693.cif |
| 136827 | 2015-05-18 | cif/ Adding structures of 1519693 via cif-deposit CGI script. |
1519693.cif |
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Users of the data should acknowledge the original authors of the
structural data.