Information card for entry 4118208

Structure parameters

• Formula: C40 H32 D N O4 S
• Calculated formula: C40 H33 N O4 S
• SMILES: [C@]12(c3ccccc3C(=C1C=CCN([C@H]2Cc1ccccc1)S(=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: 11.8176 ± 0.0005 Å
• b: 14.2902 ± 0.0005 Å
• c: 19.048 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3216.7 ± 0.2 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 6
• 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: 0.0556
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1054
• Weighted residual factors for all reflections included in the refinement: 0.1109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No