Information card for entry 4032682

Structure parameters

• Formula: C46 H44 N2 O8 S2
• Calculated formula: C46 H44 N2 O8 S2
• SMILES: S(=O)(=O)(N1c2c([C@H]([C@@H]1c1cc(OC)c(OC)cc1)[C@H]1[C@@H](N(S(=O)(=O)c3ccc(cc3)C)c3c1cccc3)c1ccc(OC)c(OC)c1)cccc2)c1ccc(cc1)C.S(=O)(=O)(N1c2c([C@@H]([C@H]1c1cc(OC)c(OC)cc1)[C@@H]1[C@H](N(S(=O)(=O)c3ccc(cc3)C)c3c1cccc3)c1ccc(OC)c(OC)c1)cccc2)c1ccc(cc1)C
• 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: 15.9534 ± 0.0006 Å
• b: 11.7721 ± 0.0004 Å
• c: 25.1112 ± 0.001 Å
• α: 90°
• β: 106.034 ± 0.004°
• γ: 90°
• Cell volume: 4532.5 ± 0.3 ų
• Cell temperature: 149 ± 0.8 K
• Ambient diffraction temperature: 149 ± 0.8 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0697
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1216
• Weighted residual factors for all reflections included in the refinement: 0.1343
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No