Information card for entry 7117723

Structure parameters

• Formula: C30 H27.5 N O5.25 S
• Calculated formula: C30 H27.5 N O5.25 S
• SMILES: S(=O)(=O)(N1C[C@]2([C@]3(O[C@H](C=C3)/C2=C(\OC(=O)C)c2ccccc2)C1)c1ccccc1)c1ccc(cc1)C.S(=O)(=O)(N1C[C@@]2([C@@]3(O[C@@H](C=C3)C\2=C(OC(=O)C)\c2ccccc2)C1)c1ccccc1)c1ccc(cc1)C.O
• Title of publication: A gold-catalyzed 1,2-acyloxy migration/intramolecular cyclopropanation/ring enlargement cascade: syntheses of medium-sized heterocycles
• Authors of publication: Yin-Wei Sun; Xiang-Ying Tang; Min Shi
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 13937
• a: 41.536 ± 0.006 Å
• b: 9.8916 ± 0.0015 Å
• c: 25.763 ± 0.004 Å
• α: 90°
• β: 93.59 ± 0.003°
• γ: 90°
• Cell volume: 10564 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1122
• Residual factor for significantly intense reflections: 0.0643
• Weighted residual factors for significantly intense reflections: 0.1543
• Weighted residual factors for all reflections included in the refinement: 0.1818
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No