Information card for entry 4024404

Structure parameters

• Formula: C32 H35 N3 O2 S
• Calculated formula: C32 H35 N3 O2 S
• SMILES: S=C1N(C(=C\C(C)C)\C(C21N(CCN2Cc1ccccc1)Cc1ccccc1)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: 14.6346 ± 0.0014 Å
• b: 16.416 ± 0.0017 Å
• c: 11.7446 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2821.5 ± 0.5 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0591
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1112
• Weighted residual factors for all reflections included in the refinement: 0.1163
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No