Information card for entry 4032568

Structure parameters

• Formula: C47 H48 N2 O9 S2
• Calculated formula: C47 H48 N2 O9 S2
• SMILES: CO.CO.c12cc(c(cc1[C@H](c1cc(c(cc1)OC)OC)[C@@H]1[C@H]([C@H]2N(c2c1cccc2)S(=O)(=O)c1ccc(cc1)C)c1c(cccc1)NS(=O)(=O)c1ccc(cc1)C)OC)OC.c12cc(c(cc1[C@@H](c1cc(c(cc1)OC)OC)[C@H]1[C@@H]([C@@H]2N(c2c1cccc2)S(=O)(=O)c1ccc(cc1)C)c1c(cccc1)NS(=O)(=O)c1ccc(cc1)C)OC)OC
• Title of publication: Electrochemically Mediated Oxidative Transformations of Substituted 4-Methoxystilbenes: Effect of Ortho-Substituted Nucleophilic Groups.
• Authors of publication: Chong, Kam-Weng; Hong, Fong-Jiao; Thomas, Noel F.; Low, Yun-Yee; Kam, Toh-Seok
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 12
• Pages of publication: 6172 - 6191
• a: 8.9497 ± 0.0003 Å
• b: 42.7991 ± 0.0018 Å
• c: 11.4651 ± 0.0004 Å
• α: 90°
• β: 107.31 ± 0.004°
• γ: 90°
• Cell volume: 4192.7 ± 0.3 ų
• Cell temperature: 147 ± 1 K
• Ambient diffraction temperature: 147 ± 1 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: 0.0769
• Residual factor for significantly intense reflections: 0.0728
• Weighted residual factors for significantly intense reflections: 0.181
• Weighted residual factors for all reflections included in the refinement: 0.184
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No