Information card for entry 4032573

Structure parameters

• Formula: C36 H36 N2 O8
• Calculated formula: C36 H36 N2 O8
• SMILES: c1c(c(cc(c1)[C@H]1[C@@H](c2c(cccc2)N1C(=O)OC)[C@@H]1c2c(cccc2)N(C(=O)OC)[C@H]1c1cc(c(cc1)OC)OC)OC)OC.c1c(c(cc(c1)[C@@H]1[C@H](c2c(cccc2)N1C(=O)OC)[C@H]1c2c(cccc2)N(C(=O)OC)[C@@H]1c1cc(c(cc1)OC)OC)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: 8.6815 ± 0.0003 Å
• b: 31.3302 ± 0.0011 Å
• c: 11.5111 ± 0.0004 Å
• α: 90°
• β: 105.121 ± 0.003°
• γ: 90°
• Cell volume: 3022.54 ± 0.19 ų
• Cell temperature: 144 ± 3 K
• Ambient diffraction temperature: 144 ± 3 K
• Number of distinct elements: 4
• 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: 0.0503
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0929
• Weighted residual factors for all reflections included in the refinement: 0.0977
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No