Information card for entry 4024406

Structure parameters

• Formula: C38 H38 N4 O3 S
• Calculated formula: C38 H38 N4 O3 S
• SMILES: c1(ccccc1)/N=C\1[C@]2([C@H](C(=O)OC)C(=C\C(C)C)/S1)N(c1ccccc1)N=C(c1ccccc1)N2c1ccccc1.CC(=O)C.c1(ccccc1)/N=C\1[C@@]2([C@@H](C(=O)OC)C(=C\C(C)C)/S1)N(c1ccccc1)N=C(c1ccccc1)N2c1ccccc1.CC(=O)C
• 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: 10.7265 ± 0.0003 Å
• b: 27.9714 ± 0.0008 Å
• c: 12.3434 ± 0.0004 Å
• α: 90°
• β: 109.745 ± 0.002°
• γ: 90°
• Cell volume: 3485.71 ± 0.18 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0702
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1065
• Weighted residual factors for all reflections included in the refinement: 0.1188
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No