Information card for entry 1552843

Structure parameters

• Formula: C25 H38 O5
• Calculated formula: C25 H38 O5
• SMILES: O([C@@H]1[C@H]2C(=C[C@H](C)C1)C=C[C@@H]([C@@H]2CC[C@H]1OC(=O)C[C@H](O)C1)C)C(=O)C(C)(C)CC
• Title of publication: Polymorphism in Simvastatin: Twinning, Disorder, and Enantiotropic Phase Transitions.
• Authors of publication: Simões, Ricardo G; Bernardes, Carlos E. S.; Joseph, Abhinav; M Piedade, M Fátima; Kraus, Werner; Emmerling, Franziska; Diogo, Hermíno P; Minas da Piedade, Manuel E.
• Journal of publication: Molecular pharmaceutics
• Year of publication: 2018
• Journal volume: 15
• Journal issue: 11
• Pages of publication: 5349 - 5360
• a: 5.9874 ± 0.0005 Å
• b: 16.1056 ± 0.0015 Å
• c: 23.4443 ± 0.0019 Å
• α: 90°
• β: 90.04 ± 0.02°
• γ: 90°
• Cell volume: 2260.7 ± 0.3 ų
• Cell temperature: 172 ± 2 K
• Ambient diffraction temperature: 172 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0639
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.099
• Weighted residual factors for all reflections included in the refinement: 0.1052
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No