Information card for entry 1552847

Structure parameters

• Formula: C25 H38 O5
• Calculated formula: C25 H38 O5
• SMILES: O([C@@H]1[C@@H]2[C@@H](CC[C@H]3OC(=O)C[C@@H](C3)O)[C@H](C=CC2=C[C@@H](C1)C)C)C(=O)C(CC)(C)C
• 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: 6.1145 ± 0.0002 Å
• b: 17.2901 ± 0.0006 Å
• c: 22.4334 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2371.67 ± 0.14 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1172
• Residual factor for significantly intense reflections: 0.0789
• Weighted residual factors for significantly intense reflections: 0.194
• Weighted residual factors for all reflections included in the refinement: 0.2185
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No