Information card for entry 7106923

Structure parameters

• Formula: C20 H19 N O4 S
• Calculated formula: C20 H19 N O4 S
• SMILES: S(=O)(=O)(N1C(=O)[C@@]2(C(=O)c3ccccc3)[C@@](C1)(C2)C)c1ccc(cc1)C.S(=O)(=O)(N1C(=O)[C@]2(C(=O)c3ccccc3)[C@](C1)(C2)C)c1ccc(cc1)C
• Title of publication: A gold(I)-catalyzed intramolecular oxidation-cyclopropanation sequence of 1,6-enynes: a convenient access to [n.1.0]bicycloalkanes
• Authors of publication: Deyun Qian; Junliang Zhang
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 11152
• a: 7.0007 ± 0.0008 Å
• b: 10.4842 ± 0.0008 Å
• c: 12.8845 ± 0.0012 Å
• α: 103.453 ± 0.008°
• β: 95.091 ± 0.003°
• γ: 95.585 ± 0.003°
• Cell volume: 909.29 ± 0.15 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0501
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1301
• Weighted residual factors for all reflections included in the refinement: 0.1329
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No