Information card for entry 4118205

Structure parameters

• Formula: C39 H31 N O4 S
• Calculated formula: C39 H31 N O4 S
• SMILES: [C@H]1(c2ccccc2)[C@@]2(c3ccccc3C(=C2C=CCN1S(=O)(=O)c1ccc(C)cc1)c1ccccc1)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: 9.4628 ± 0.0004 Å
• b: 10.2341 ± 0.0008 Å
• c: 10.2812 ± 0.0005 Å
• α: 114.352 ± 0.003°
• β: 116.121 ± 0.002°
• γ: 94.339 ± 0.003°
• Cell volume: 773.13 ± 0.09 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0389
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.0918
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No