Information card for entry 2233382

Structure parameters

• Chemical name: Methyl 2-(1a,4a-dimethyl-2,8-dioxo-2,3,4,4a,5,6,7,8-octahydro-1a<i>H</i>- 1-oxacyclopropa[<i>d</i>]naphthalen-7-yl)acrylate
• Formula: C16 H20 O5
• Calculated formula: C16 H20 O5
• SMILES: [C@@]123[C@@](C(=O)CC[C@@]1(CC[C@H](C2=O)C(=C)C(=O)OC)C)(C)O3
• Title of publication: Methyl 2-(1a,4a-dimethyl-2,8-dioxo-2,3,4,4a,5,6,7,8-octahydro-1a<i>H</i>-1-oxacyclopropa[<i>d</i>]naphthalen-7-yl)acrylate
• Authors of publication: Tebbaa, Mohamed; Benharref, Ahmed; Daran, Jean Claude; Mellouki, Fouad; Berraho, Moha
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 2
• Pages of publication: o387
• a: 8.8626 ± 0.0003 Å
• b: 9.4552 ± 0.0003 Å
• c: 17.408 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1458.75 ± 0.08 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.0299
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for significantly intense reflections: 0.0744
• Weighted residual factors for all reflections included in the refinement: 0.0754
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes