Information card for entry 4024403

Structure parameters

• Formula: C36 H35 N3 O2 S
• Calculated formula: C36 H35 N3 O2 S
• SMILES: S1/C(C(C2(N(CCN2Cc2ccccc2)Cc2ccccc2)C\1=N\c1ccccc1)C(=O)OC)=C/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: 12.553 ± 0.007 Å
• b: 15.7 ± 0.008 Å
• c: 15.905 ± 0.009 Å
• α: 79.87 ± 0.02°
• β: 82.14 ± 0.02°
• γ: 83.29 ± 0.02°
• Cell volume: 3043 ± 3 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1958
• Residual factor for significantly intense reflections: 0.1151
• Weighted residual factors for significantly intense reflections: 0.3229
• Weighted residual factors for all reflections included in the refinement: 0.3921
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No