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CIF Information Card
Information card for 1502622
1502621 << 1502622 >> 1502623Preview
|
Coordinates |
1502622.cif |
Structure parameters
| Formula | - C18 H25 Cl N O2.5 - |
| Calculated formula | - C18 H25 Cl N O2.5 - |
| Title of publication | Coupling Polymorphism/Solvatomorphism and Physical Stability Evaluation with Early Salt Synthesis Optimization of an Investigational Drug |
| Authors of publication | Shevchenko, Anna; Belle, David Din; Tiittanen, Saara; Karjalainen, Arto; Tolvanen, Arto; Tanninen, Veli Pekka; Haarala, Jorma; Mäkelä, Mikko; Yliruusi, Jouko; Miroshnyk, Inna |
| Journal of publication | Organic Process Research & Development |
| Year of publication | 2011 |
| Journal volume | 15 |
| Journal issue | 3 |
| Pages of publication | 666 |
| a | 6.9608 ± 0.0002 Å |
| b | 15.583 ± 0.0007 Å |
| c | 31.3056 ± 0.0013 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3395.7 ± 0.2 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Hermann-Mauguin symmetry space group | P 21 21 21 |
| Hall symmetry space group | P 2ac 2ab |
| Residual factor for all reflections | 0.1111 |
| Residual factor for observed reflections | 0.0685 |
| Weighted residual factors for the observed reflections | 0.1217 |
| Weighted residual factors for all reflections included in the refinement | 0.1352 |
| Goodness-of-fit parameter for observed reflections | 1.126 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |