Information card for entry 4029408

Structure parameters

• Formula: C34.5 H37 N O1.5
• Calculated formula: C34.5 H37 N O1.5
• SMILES: CO.c1(ccc(cc1)C)[C@H]([C@H]1c2ccc(cc2[C@@H](c2ccc(cc2)C)[C@@H]1c1ccc(cc1)C)C)NC(=O)C.c1(ccc(cc1)C)[C@@H]([C@H]1c2ccc(cc2[C@@H](c2ccc(cc2)C)[C@@H]1c1ccc(cc1)C)C)NC(=O)C.CO.c1(ccc(cc1)C)[C@@H]([C@@H]1c2ccc(cc2[C@H](c2ccc(cc2)C)[C@H]1c1ccc(cc1)C)C)NC(=O)C.c1(ccc(cc1)C)[C@H]([C@@H]1c2ccc(cc2[C@H](c2ccc(cc2)C)[C@H]1c1ccc(cc1)C)C)NC(=O)C
• Title of publication: Biomimetic oxidative dimerization of anodically generated stilbene radical cations: effect of aromatic substitution on product distribution and reaction pathways.
• Authors of publication: Hong, Fong-Jiao; Low, Yun-Yee; Chong, Kam-Weng; Thomas, Noel F.; Kam, Toh-Seok
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 10
• Pages of publication: 4528 - 4543
• a: 10.9755 ± 0.0001 Å
• b: 11.2553 ± 0.0002 Å
• c: 22.7841 ± 0.0003 Å
• α: 90°
• β: 94.201 ± 0.001°
• γ: 90°
• Cell volume: 2807.02 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0525
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1118
• Weighted residual factors for all reflections included in the refinement: 0.1187
• Goodness-of-fit parameter for all reflections included in the refinement: 0.764
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No