Information card for entry 1502498

Structure parameters

• Formula: C37 H40 O8
• Calculated formula: C37 H40 O8
• SMILES: O=C(c1ccc(OC)cc1)[C@@H]1c2c([C@@H](c3ccc(OC)cc3)[C@@H]1c1cc(OC)cc(OC)c1)c(OC)cc(OC)c2.O=C(C)C.O=C(c1ccc(OC)cc1)[C@H]1c2c([C@H](c3ccc(OC)cc3)[C@H]1c1cc(OC)cc(OC)c1)c(OC)cc(OC)c2.O=C(C)C
• 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: 11.743 ± 0.003 Å
• b: 5.2952 ± 0.0012 Å
• c: 25.14 ± 0.006 Å
• α: 90°
• β: 93.61 ± 0.004°
• γ: 90°
• Cell volume: 1560.1 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.1256
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.1022
• Goodness-of-fit parameter for all reflections included in the refinement: 0.823
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No