Information card for entry 4106870

Structure parameters

• Formula: C37 H39 N O4 S2
• Calculated formula: C37 H39 N O4 S2
• SMILES: s1ccc([C@@]2(OC(=O)c3ccccc3)C3=C([C@@H](N(S(=O)(=O)c4ccc(C)cc4)C[C@@H]3C2)Cc2ccccc2)CCCCC)c1.s1ccc([C@]2(OC(=O)c3ccccc3)C3=C([C@H](N(S(=O)(=O)c4ccc(C)cc4)C[C@H]3C2)Cc2ccccc2)CCCCC)c1
• Title of publication: Gold-Catalyzed Tandem 1,3-Migration/[2 + 2] Cycloaddition of 1,7-Enyne Benzoates to Azabicyclo[4.2.0]oct-5-enes
• Authors of publication: Weidong Rao; Dewi Susanti; Philip Wai Hong Chan
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 15248 - 15251
• a: 14.5105 ± 0.001 Å
• b: 11.6735 ± 0.0007 Å
• c: 21.0625 ± 0.0013 Å
• α: 90°
• β: 115.684 ± 0.004°
• γ: 90°
• Cell volume: 3215.2 ± 0.4 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0579
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.1094
• Weighted residual factors for all reflections included in the refinement: 0.1246
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No