Information card for entry 4118206

Structure parameters

• Formula: C36 H33 N O4 S
• Calculated formula: C36 H33 N O4 S
• SMILES: c1ccccc1C#C[C@@](c1ccccc1)([C@H](CCC)N(CC#C)S(=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: 8.6399 ± 0.0002 Å
• b: 8.7456 ± 0.0003 Å
• c: 21.0282 ± 0.0006 Å
• α: 90°
• β: 101.385 ± 0.001°
• γ: 90°
• Cell volume: 1557.65 ± 0.08 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0553
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1054
• Weighted residual factors for all reflections included in the refinement: 0.1155
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No