Information card for entry 4031529

Structure parameters

• Formula: C22 H30 O5
• Calculated formula: C22 H30 O5
• SMILES: O(c1c(OC)c2[C@]3([C@H](C(C)(C(=O)CC3)C)C(=O)c2c(OC)c1C(C)C)C)C.O(c1c(OC)c2[C@@]3([C@@H](C(C)(C(=O)CC3)C)C(=O)c2c(OC)c1C(C)C)C)C
• Title of publication: Total Synthesis of (±)-Taiwaniaquinol F and Related Taiwaniaquinoids.
• Authors of publication: Kakde, Badrinath N.; Kumari, Pooja; Bisai, Alakesh
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 20
• Pages of publication: 9889 - 9899
• a: 22.8946 ± 0.0012 Å
• b: 10.9943 ± 0.0005 Å
• c: 7.9823 ± 0.0005 Å
• α: 90°
• β: 95.103 ± 0.002°
• γ: 90°
• Cell volume: 2001.26 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.082
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.1622
• Weighted residual factors for all reflections included in the refinement: 0.1789
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No