Information card for entry 4035128

Structure parameters

• Formula: C43 H42 O
• Calculated formula: C43 H42 O
• SMILES: Oc1c(cc([C@@H]2c3c(C4=C(c5c([C@]4(c4ccccc4)C2)cccc5)c2ccccc2)cccc3)cc1C(C)(C)C)C(C)(C)C.Oc1c(cc([C@H]2c3c(C4=C(c5c([C@@]4(c4ccccc4)C2)cccc5)c2ccccc2)cccc3)cc1C(C)(C)C)C(C)(C)C
• Title of publication: 1,6-Hydroolefination and Cascade Cyclization of p-Quinone Methides with Styrenes: Total Synthesis of (±)-Isopaucifloral F.
• Authors of publication: Jadhav, Abhijeet S.; Pankhade, Yogesh A.; Hazra, Raju; Anand, Ramasamy Vijaya
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 17
• Pages of publication: 10107 - 10119
• a: 14.3105 ± 0.0006 Å
• b: 18.8797 ± 0.0008 Å
• c: 24.8734 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6720.2 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0575
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1128
• Weighted residual factors for all reflections included in the refinement: 0.1299
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No