Information card for entry 1540612

Structure parameters

• Formula: C20 H22 O4
• Calculated formula: C20 H22 O4
• SMILES: O=C1CCC[C@@H]2[C@H]1[C@H]1CCc3c(C(=O)OC)c(O)ccc3[C@@H]1C=C2.O=C1CCC[C@H]2[C@@H]1[C@@H]1CCc3c(C(=O)OC)c(O)ccc3[C@H]1C=C2
• Title of publication: A Domino Diels-Alder Approach toward the Tetracyclic Nicandrenone Framework.
• Authors of publication: Mackay, Emily G.; Nörret, Marck; Wong, Leon S.-M.; Louis, Ignace; Lawrence, Andrew L.; Willis, Anthony C.; Sherburn, Michael S.
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 22
• Pages of publication: 5517 - 5519
• a: 8.1446 ± 0.0001 Å
• b: 8.8894 ± 0.0002 Å
• c: 22.8882 ± 0.0004 Å
• α: 90°
• β: 97.4066 ± 0.0012°
• γ: 90°
• Cell volume: 1643.29 ± 0.05 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.067
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for all reflections: 0.1157
• Weighted residual factors for significantly intense reflections: 0.0805
• Weighted residual factors for all reflections included in the refinement: 0.1157
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No