Information card for entry 4032572

Structure parameters

• Formula: C45 H42 Cl2 N2 O6 S2
• Calculated formula: C45 H42 Cl2 N2 O6 S2
• SMILES: S(=O)(=O)(N1[C@@H](c2ccc(OC)cc2)[C@H]([C@@H]2c3c(N(S(=O)(=O)c4ccc(cc4)C)[C@H]2c2ccc(OC)cc2)cccc3)c2c1cccc2)c1ccc(cc1)C.ClCCl.S(=O)(=O)(N1[C@H](c2ccc(OC)cc2)[C@@H]([C@H]2c3c(N(S(=O)(=O)c4ccc(cc4)C)[C@@H]2c2ccc(OC)cc2)cccc3)c2c1cccc2)c1ccc(cc1)C.ClCCl
• 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: 12.3737 ± 0.0004 Å
• b: 23.7481 ± 0.0006 Å
• c: 14.264 ± 0.0004 Å
• α: 90°
• β: 91.626 ± 0.002°
• γ: 90°
• Cell volume: 4189.8 ± 0.2 ų
• Cell temperature: 100.1 ± 0.6 K
• Ambient diffraction temperature: 100.1 ± 0.6 K
• Number of distinct elements: 6
• 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: 0.0655
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1553
• Weighted residual factors for all reflections included in the refinement: 0.1649
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No