Information card for entry 1547835

Structure parameters

• Chemical name: (R)-11-methoxy-7-methyl-1,2,3,5,6,7-hexahydro-4H-benzo[3,4] cyclohepta[1,2-b]benzofuran-4-one
• Formula: C19 H20 O3
• Calculated formula: C19 H20 O3
• SMILES: C1CCC(=O)C2=C1c1c([C@@H](CC2)C)oc2ccc(cc12)OC
• Title of publication: Beyond optical rotation: what's left is not always right in total synthesis.
• Authors of publication: Joyce, Leo A.; Nawrat, Christopher C.; Sherer, Edward C.; Biba, Mirlinda; Brunskill, Andrew; Martin, Gary E.; Cohen, Ryan D.; Davies, Ian W.
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 2
• Pages of publication: 415 - 424
• a: 8.3146 ± 0.0004 Å
• b: 11.1767 ± 0.0005 Å
• c: 16.4216 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1526.06 ± 0.12 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: 0.0245
• Residual factor for significantly intense reflections: 0.0243
• Weighted residual factors for significantly intense reflections: 0.0622
• Weighted residual factors for all reflections included in the refinement: 0.0624
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No