Information card for entry 1502497

Structure parameters

• Formula: C41 H42 O8
• Calculated formula: C41 H42 O8
• SMILES: O[C@@]12[C@H]([C@H](c3ccc(OC)cc3)c3c2cc(OC)cc3OC)c2cc(OC)cc(OC)c2[C@]1(O)c1ccc(OC)cc1.Cc1ccccc1.O[C@]12[C@@H]([C@@H](c3ccc(OC)cc3)c3c2cc(OC)cc3OC)c2cc(OC)cc(OC)c2[C@@]1(O)c1ccc(OC)cc1.Cc1ccccc1
• Title of publication: Structural revision and total synthesis of caraphenol B and C.
• Authors of publication: Snyder, Scott A.; Brill, Zachary G.
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 20
• Pages of publication: 5524 - 5527
• a: 13.7829 ± 0.0011 Å
• b: 12.6372 ± 0.001 Å
• c: 19.3995 ± 0.0016 Å
• α: 90°
• β: 91.496 ± 0.001°
• γ: 90°
• Cell volume: 3377.8 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.112
• Residual factor for significantly intense reflections: 0.0648
• Weighted residual factors for significantly intense reflections: 0.1716
• Weighted residual factors for all reflections included in the refinement: 0.1994
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No