Information card for entry 4024408

Structure parameters

• Formula: C35 H32 N4 O2 S
• Calculated formula: C35 H32 N4 O2 S
• SMILES: S=C1N(C(=C\C(C)C)\[C@H]([C@]21N(N=C(N2c1ccccc1)c1ccccc1)c1ccccc1)C(=O)OC)c1ccccc1.S=C1N(C(=C\C(C)C)\[C@@H]([C@@]21N(N=C(N2c1ccccc1)c1ccccc1)c1ccccc1)C(=O)OC)c1ccccc1
• Title of publication: An Experimental and Theoretical Study on the Interaction of N-Heterocyclic Carbene-Derived 1,3-Dipoles with Methoxycarbonylallenes: Highly Regio- and Stereoselective [3+2]-Cycloadditions Controlled by the Structures of N-Heterocycles of 1,3-Dipoles
• Authors of publication: Ying Cheng; Bo Wang; Xiao-Rong Wang; Jian-Hong Zhang; De-Cai Fang
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 2357 - 2367
• a: 10.451 ± 0.006 Å
• b: 22.396 ± 0.014 Å
• c: 13.213 ± 0.008 Å
• α: 90°
• β: 95.01 ± 0.013°
• γ: 90°
• Cell volume: 3081 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.1418
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.0899
• Weighted residual factors for all reflections included in the refinement: 0.1172
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No