Information card for entry 7152151

Structure parameters

• Formula: C29 H25 N O7 S2
• Calculated formula: C29 H25 N O7 S2
• SMILES: S(=O)(=O)(Oc1ccc(cc1)[C@H]1Sc2c([C@@H]([C@@H]1N(=O)=O)CC(=O)OCC)cccc2)c1c2ccccc2ccc1
• Title of publication: Expeditious diastereoselective construction of a thiochroman skeleton via a cinchona alkaloid-derived catalyst.
• Authors of publication: Du, Zhiyun; Zhou, Chenggang; Gao, Yaojun; Ren, Qiao; Zhang, Kun; Cheng, Hansong; Wang, Wei; Wang, Jian
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 1
• Pages of publication: 36 - 39
• a: 9.934 ± 0.0014 Å
• b: 9.0722 ± 0.0012 Å
• c: 14.812 ± 0.002 Å
• α: 90°
• β: 104.519 ± 0.003°
• γ: 90°
• Cell volume: 1292.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0365
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0906
• Weighted residual factors for all reflections included in the refinement: 0.0915
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No