Information card for entry 4024402

Structure parameters

• Formula: C40 H35 N3 O2 S
• Calculated formula: C40 H35 N3 O2 S
• SMILES: S1/C(=C\C(=O)OC)C(C2(N(c3ccccc3N2Cc2ccccc2)Cc2ccccc2)C\1=N\c1ccccc1)Cc1ccccc1
• 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: 20.827 ± 0.004 Å
• b: 14.58 ± 0.003 Å
• c: 26.455 ± 0.005 Å
• α: 90°
• β: 111.3 ± 0.03°
• γ: 90°
• Cell volume: 7484 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0865
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.141
• Weighted residual factors for all reflections included in the refinement: 0.1506
• Goodness-of-fit parameter for all reflections included in the refinement: 0.882
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No