Information card for entry 1556042

Structure parameters

• Formula: C27 H22 O S
• Calculated formula: C27 H22 O S
• SMILES: S([C@@H]1Oc2c([C@@H](C1)c1ccc(cc1)c1ccccc1)cccc2)c1ccccc1
• Title of publication: Enantioselective [4 + 2] Cycloaddition of o-Quinone Methides and Vinyl Sulfides: Indirect Access to Generally Substituted Chiral Chromanes.
• Authors of publication: Wang, Zhaobin; Sun, Jianwei
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 9
• Pages of publication: 2334 - 2337
• a: 5.3756 ± 0.00005 Å
• b: 8.23448 ± 0.00007 Å
• c: 44.3104 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1961.41 ± 0.03 ų
• Cell temperature: 99.94 ± 0.19 K
• Ambient diffraction temperature: 99.94 ± 0.19 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0236
• Residual factor for significantly intense reflections: 0.0232
• Weighted residual factors for significantly intense reflections: 0.0599
• Weighted residual factors for all reflections included in the refinement: 0.0602
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No