Information card for entry 1513326

Structure parameters

• Formula: C18 H25 Cl N O2.5
• Calculated formula: C18 H25 Cl N O2.5
• SMILES: [Cl-].O(C)C[C@@]1(C)CCC[NH+]2CCc3c(oc4c3cccc4)[C@H]12.O
• 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 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1111
• Residual factor for significantly intense reflections: 0.0685
• Weighted residual factors for significantly intense reflections: 0.1217
• Weighted residual factors for all reflections included in the refinement: 0.1352
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 1502622
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No