Information card for entry 4024269

Structure parameters

• Formula: C31 H31 N3 O4 S
• Calculated formula: C31 H31 N3 O4 S
• SMILES: S1[C@]2(N(c3c1cccc3)CC)C(N(c1ccccc1)C(=N\c1ccccc1)/[C@@]2(C(=O)OC)C)=C(C(=O)OC)C.S1[C@@]2(N(c3c1cccc3)CC)C(N(c1ccccc1)C(=N\c1ccccc1)/[C@]2(C(=O)OC)C)=C(C(=O)OC)C
• Title of publication: An Unprecedented Chemospecific and Stereoselective Tandem Nucleophilic Addition/Cycloaddition Reaction of Nucleophilic Carbenes with Ketenimines
• Authors of publication: Ying Cheng; Yang-Guang Ma; Xiao-Rong Wang; Jun-Ming Mo
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 850 - 855
• a: 9.3477 ± 0.0012 Å
• b: 10.137 ± 0.0014 Å
• c: 16.035 ± 0.002 Å
• α: 101.292 ± 0.002°
• β: 93.471 ± 0.003°
• γ: 112.752 ± 0.004°
• Cell volume: 1358.4 ± 0.3 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: 0.05
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0949
• Weighted residual factors for all reflections included in the refinement: 0.1003
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No