Information card for entry 1552844

Structure parameters

• Formula: C25 H38 O5
• Calculated formula: C25 H38 O5
• SMILES: O(C(=O)C(CC)(C)C)[C@@H]1[C@@H]2[C@H]([C@H](C=CC2=C[C@@H](C1)C)C)CC[C@H]1OC(=O)C[C@H](O)C1
• 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: 6.0018 ± 0.0006 Å
• b: 16.139 ± 0.002 Å
• c: 23.448 ± 0.003 Å
• α: 90 ± 0.007°
• β: 90.032 ± 0.007°
• γ: 90°
• Cell volume: 2271.2 ± 0.5 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0812
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.1216
• Weighted residual factors for all reflections included in the refinement: 0.1326
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No