Information card for entry 1518568

Structure parameters

• Formula: C31 H37 N5 O8 S
• Calculated formula: C31 H37 N5 O8 S
• SMILES: c12c(cccc1cccn2)NC(=O)NCC1=CC(=O)N(C[C@H]([C@H](CN(C)S(=O)(=O)c2cc3c(cc2)OCCO3)O1)C)[C@H](CO)C
• Title of publication: Synthesis of Oxazocenones via Gold(I)-Catalyzed 8-Endo-Dig Hydroalkoxylation of Alkynamides.
• Authors of publication: Scully, Stephen S.; Zheng, Shao-Liang; Wagner, Bridget K.; Schreiber, Stuart L.
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 3
• Pages of publication: 418 - 421
• a: 10.9519 ± 0.0005 Å
• b: 18.6953 ± 0.0007 Å
• c: 14.864 ± 0.0006 Å
• α: 90°
• β: 100.907 ± 0.003°
• γ: 90°
• Cell volume: 2988.4 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0692
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.1409
• Weighted residual factors for all reflections included in the refinement: 0.1474
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No