Information card for entry 1546561

Structure parameters

• Formula: C24 H20 O5 S
• Calculated formula: C24 H20 O5 S
• SMILES: s1c(C(=O)C(=C2\Oc3c(cc4OCOc4c3)[C@@H](C2)c2ccc(OC)cc2)\C)ccc1
• Title of publication: Phosphine-Catalyzed Enantioselective [4 + 2] Annulation of o-Quinone Methides with Allene Ketones
• Authors of publication: Wang, Zhen; Wang, Tianli; Yao, Weijun; Lu, Yixin
• Journal of publication: Organic Letters
• Year of publication: 2017
• a: 5.4465 ± 0.0003 Å
• b: 12.4107 ± 0.0007 Å
• c: 14.8394 ± 0.0009 Å
• α: 90°
• β: 92.621 ± 0.002°
• γ: 90°
• Cell volume: 1002.02 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0479
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.087
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No