Information card for entry 1518417

Structure parameters

• Formula: C17 H23 Br O5
• Calculated formula: C17 H22.5 Br O5
• SMILES: Brc1c2c(c(OC)c(c1OC)C(=O)C)[C@@]1(O)CCC[C@]2(C)C1.O
• Title of publication: A catalytic, enantioselective formal synthesis of (+)-dichroanone and (+)-taiwaniaquinone H.
• Authors of publication: Shockley, Samantha E.; Holder, Jeffrey C.; Stoltz, Brian M.
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 24
• Pages of publication: 6362 - 6365
• a: 18.8295 ± 0.0009 Å
• b: 7.8451 ± 0.0004 Å
• c: 11.4443 ± 0.0005 Å
• α: 90°
• β: 95.208 ± 0.002°
• γ: 90°
• Cell volume: 1683.57 ± 0.14 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0344
• Residual factor for significantly intense reflections: 0.0256
• Weighted residual factors for significantly intense reflections: 0.0521
• Weighted residual factors for all reflections included in the refinement: 0.0538
• Goodness-of-fit parameter for all reflections included in the refinement: 0.966
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No