Information card for entry 1514848

Structure parameters

• Formula: C31 H27 N3 O8 S
• Calculated formula: C31 H27 N3 O8 S
• SMILES: S([C@@H]1CN(c2cc(OC)c(OC)c(OC)c2[C@H]1c1ccccc1)C(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1)c1ccccc1.S([C@H]1CN(c2cc(OC)c(OC)c(OC)c2[C@@H]1c1ccccc1)C(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1)c1ccccc1
• Title of publication: Catalytic Alkene Cyclization Reactions for the Stereoselective Synthesis of Complex "Terpenoid-like" Heterocycles.
• Authors of publication: Moore, Jared T.; Soldi, Cristian; Fettinger, James C.; Shaw, Jared T.
• Journal of publication: Chemical science (Royal Society of Chemistry : 2010)
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 1
• Pages of publication: 292 - 296
• a: 7.9323 ± 0.0006 Å
• b: 12.8416 ± 0.001 Å
• c: 28.201 ± 0.002 Å
• α: 96.6629 ± 0.0013°
• β: 90.955 ± 0.0013°
• γ: 94.4154 ± 0.0013°
• Cell volume: 2843.8 ± 0.4 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 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: 0.0519
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0919
• Weighted residual factors for all reflections included in the refinement: 0.0969
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No