Information card for entry 4132004

Structure parameters

• Formula: C19 H22 O6
• Calculated formula: C19 H22 O6
• SMILES: O=C1O[C@@H](OC)[C@H]2[C@@H]1[C@H]([C@H]1O[C@@]21C(=O)OCc1ccccc1)C(C)C.O=C1O[C@H](OC)[C@@H]2[C@H]1[C@@H]([C@@H]1O[C@]21C(=O)OCc1ccccc1)C(C)C
• Title of publication: Total Synthesis of (-)-Chromodorolide B By a Computationally-Guided Radical Addition/Cyclization/Fragmentation Cascade.
• Authors of publication: Tao, Daniel J.; Slutskyy, Yuriy; Muuronen, Mikko; Le, Alexander; Kohler, Philipp; Overman, Larry E.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 8
• Pages of publication: 3091 - 3102
• a: 4.7391 ± 0.0005 Å
• b: 12.8346 ± 0.0014 Å
• c: 14.2014 ± 0.0016 Å
• α: 90°
• β: 96.2262 ± 0.0013°
• γ: 90°
• Cell volume: 858.7 ± 0.16 ų
• Cell temperature: 88 ± 2 K
• Ambient diffraction temperature: 88 ± 2 K
• Number of distinct elements: 3
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.036
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0843
• Weighted residual factors for all reflections included in the refinement: 0.0863
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No