Information card for entry 1552846

Structure parameters

• Formula: C25 H38 O5
• Calculated formula: C25 H38 O5
• SMILES: O1[C@H](CC[C@H]2[C@H](C=CC3=C[C@@H](C[C@H](OC(=O)C(CC)(C)C)[C@H]23)C)C)C[C@@H](O)CC1=O
• 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: 6.0587 ± 0.0003 Å
• b: 16.4386 ± 0.001 Å
• c: 23.3475 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2325.3 ± 0.2 ų
• Cell temperature: 260 ± 2 K
• Ambient diffraction temperature: 260 ± 2 K
• Number of distinct elements: 3
• 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: 0.2101
• Residual factor for significantly intense reflections: 0.1079
• Weighted residual factors for significantly intense reflections: 0.1813
• Weighted residual factors for all reflections included in the refinement: 0.2085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No