Information card for entry 1503963

Structure parameters

• Chemical name: (1aR,2R,3R,3aS,7aR,7bS)-3-(4-Methoxy-benzyloxy)-2- methoxymethyl-1a,3,3a,7,7a,7b-hexahydro-2H-1-oxa- cyclopropa[a]naphthalen-4-one
• Formula: C20 H24 O5
• Calculated formula: C20 H24 O5
• SMILES: O=C1C=CC[C@@H]2[C@H]1[C@H](OCc1ccc(OC)cc1)[C@H]([C@H]1O[C@@H]21)COC
• Title of publication: A desymmetrization approach toward highly oxygenated cis-decalins.
• Authors of publication: Gromov, Alexey; Enev, Valentin; Mulzer, Johann
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 13
• Pages of publication: 2884 - 2886
• a: 6.9194 ± 0.0002 Å
• b: 7.8312 ± 0.0002 Å
• c: 30.9251 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1675.74 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0339
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.081
• Weighted residual factors for all reflections included in the refinement: 0.083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No