Information card for entry 1502496

Structure parameters

• Formula: C33 H34 O6
• Calculated formula: C33 H34 O6
• SMILES: Oc1ccc(C[C@@H]2[C@H](c3ccc(OC)cc3)[C@H](c3cc(OC)cc(OC)c3)c3c(OC)cc(OC)cc23)cc1.Oc1ccc(C[C@H]2[C@@H](c3ccc(OC)cc3)[C@@H](c3cc(OC)cc(OC)c3)c3c(OC)cc(OC)cc23)cc1
• 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: 7.949 ± 0.008 Å
• b: 9.108 ± 0.009 Å
• c: 19.91 ± 0.02 Å
• α: 96.996 ± 0.016°
• β: 91.269 ± 0.016°
• γ: 101.912 ± 0.016°
• Cell volume: 1398 ± 2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1784
• Residual factor for significantly intense reflections: 0.0619
• Weighted residual factors for significantly intense reflections: 0.0985
• Weighted residual factors for all reflections included in the refinement: 0.1247
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No