Information card for entry 4118210

Structure parameters

• Formula: C45 H35 N O4 S
• Calculated formula: C45 H35 N O4 S
• SMILES: C1C2=C(c3ccccc3)[C@@](c3ccccc3)(C2=C(c2ccccc2)[C@H](c2ccccc2)N1S(=O)(=O)c1ccc(C)cc1)OC(=O)c1ccccc1
• Title of publication: Gold-Catalyzed Cycloisomerization of 1,7-Diyne Benzoates to Indeno[1,2-c]azepines and Azabicyclo[4.2.0]octa-1(8),5-dines
• Authors of publication: Weidong Rao; Ming Joo Koh; Prasath Kothandaraman; Philip Wai Hong Chan
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 10811 - 10814
• a: 9.5871 ± 0.0004 Å
• b: 17.2928 ± 0.001 Å
• c: 20.7027 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3432.3 ± 0.3 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0559
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1021
• Weighted residual factors for all reflections included in the refinement: 0.1161
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No