Information card for entry 1552845

Structure parameters

• Formula: C25 H38 O5
• Calculated formula: C25 H38 O5
• SMILES: C1(=O)C[C@@H](C[C@@H](CC[C@@H]2[C@H]3[C@H](C[C@@H](C)C=C3C=C[C@@H]2C)OC(=O)C(C)(C)CC)O1)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: 6.0524 ± 0.0002 Å
• b: 16.3826 ± 0.0005 Å
• c: 23.4238 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2322.56 ± 0.13 ų
• Cell temperature: 253 ± 2 K
• Ambient diffraction temperature: 253 ± 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: 0.0944
• Residual factor for significantly intense reflections: 0.0672
• Weighted residual factors for significantly intense reflections: 0.1554
• Weighted residual factors for all reflections included in the refinement: 0.1702
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No