Information card for entry 2013498

Structure parameters

• Chemical name: (1S,3R,7S,8S,8aR)-3,7-dimethyl-8-{2-[(2R,4R)-4-hydroxy-6-oxo-3,4,5,6- tetrahydro-2H-pyran-2-yl]ethyl}-1,2,3,7,8,8a-hexahydronaphthalin-1-yl 2,2-dimethylbutanoate
• Formula: C25 H38 O5
• Calculated formula: C25 H38 O5
• Title of publication: Simvastatin
• Authors of publication: Čejka, Jan; Kratochvíl, Bohumil; Císařová, Ivana; Jegorov, Alexandr
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 8
• Pages of publication: o428 - o430
• a: 6.1283 ± 0.0003 Å
• b: 17.2964 ± 0.0007 Å
• c: 22.4659 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2381.33 ± 0.16 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.0804
• Residual factor for significantly intense reflections: 0.0715
• Weighted residual factors for all reflections: 0.09
• Weighted residual factors for significantly intense reflections: 0.0844
• Weighted residual factors for all reflections included in the refinement: 0.0844
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1183
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes