Information card for entry 1553516

Structure parameters

• Formula: C33 H35 N O4 S
• Calculated formula: C33 H35 N O4 S
• SMILES: C1[C@]2(C[C@@]3(CCCC[C@@H]3C(=C2c2ccccc2N1S(=O)(=O)c1ccc(cc1)C)c1ccccc1)C)C(=O)OC.C1[C@@]2(C[C@]3(CCCC[C@H]3C(=C2c2ccccc2N1S(=O)(=O)c1ccc(cc1)C)c1ccccc1)C)C(=O)OC
• Title of publication: Iron-catalyzed decarbonylation initiated [2 + 2 + m] annulation of benzene-linked 1,n-enynes with aliphatic aldehydes
• Authors of publication: Lv, Leiyang; Bai, Xiaohui; Yan, Xiaoyu; Li, Zhiping
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2016
• Journal volume: 3
• Journal issue: 11
• Pages of publication: 1509
• a: 15.4186 ± 0.0013 Å
• b: 11.3388 ± 0.0008 Å
• c: 16.9081 ± 0.0014 Å
• α: 90°
• β: 107.55 ± 0.009°
• γ: 90°
• Cell volume: 2818.4 ± 0.4 ų
• Cell temperature: 180.01 ± 0.1 K
• Ambient diffraction temperature: 180.01 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.1051
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1076
• Weighted residual factors for all reflections included in the refinement: 0.1358
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No