Information card for entry 1552851

Structure parameters

• Formula: C26 H25 Cl N2 O3
• Calculated formula: C26 H25 Cl N2 O3
• SMILES: c1cc(cc2C(CCCN(c12)C(=O)c1c(C)cc(NC(=O)c2c(C)cccc2)cc1)O)Cl
• Title of publication: Crystal Structures of Two Important Pharmaceuticals Solved by 3D Precession Electron Diffraction Tomography
• Authors of publication: Das, Partha P.; Mugnaioli, Enrico; Nicolopoulos, Stavros; Tossi, Camilla; Gemmi, Mauro; Galanis, Athanasios; Borodi, Gheorghe; Pop, Mihaela M.
• Journal of publication: Organic Process Research & Development
• Year of publication: 2018
• Journal volume: 22
• Journal issue: 10
• Pages of publication: 1365
• a: 7.627 ± 0.001 Å
• b: 38.007 ± 0.004 Å
• c: 8.5629 ± 0.0012 Å
• α: 90°
• β: 108.118 ± 0.015°
• γ: 90°
• Cell volume: 2359.1 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1196
• Residual factor for significantly intense reflections: 0.0772
• Weighted residual factors for significantly intense reflections: 0.2324
• Weighted residual factors for all reflections included in the refinement: 0.2528
• Goodness-of-fit parameter for all reflections included in the refinement: 1.176
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No