Information card for entry 7155725

Structure parameters

• Formula: C24 H22 N2 O6 S
• Calculated formula: C24 H22 N2 O6 S
• SMILES: S1[C@H](C[C@@](OC(=O)c2cc(cc(c2)N(=O)=O)N(=O)=O)([C@H]2C1=CCC(=C2)C)C)c1ccccc1.S1[C@@H](C[C@](OC(=O)c2cc(cc(c2)N(=O)=O)N(=O)=O)([C@@H]2C1=CCC(=C2)C)C)c1ccccc1
• Title of publication: SmI2-mediated reductive cyclization of β-arylthio ketones: a facile and diastereoselective synthesis of thiochroman derivatives
• Authors of publication: Mao, Hui; You, Bingxin; Zhou, Liejin; Xie, Tingting; Wen, Yihang; Lv, Xin; Wang, Xiaoxia
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2017
• a: 10.478 ± 0.002 Å
• b: 12.291 ± 0.002 Å
• c: 17.574 ± 0.003 Å
• α: 90°
• β: 93.197 ± 0.002°
• γ: 90°
• Cell volume: 2259.7 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0826
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1117
• Weighted residual factors for all reflections included in the refinement: 0.1384
• Goodness-of-fit parameter for all reflections included in the refinement: 0.89
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No