Information card for entry 1514847

Structure parameters

• Formula: C31 H33 N3 O7 S
• Calculated formula: C31 H33 N3 O7 S
• SMILES: [C@]12([C@H](C([C@@H](Sc3ccccc3)CC1)(C)C)CN(c1c2c(OC)cc(OC)c1)C(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1)C.[C@@]12([C@@H](C([C@H](Sc3ccccc3)CC1)(C)C)CN(c1c2c(OC)cc(OC)c1)C(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1)C
• 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: 26.759 ± 0.005 Å
• b: 8.5937 ± 0.0014 Å
• c: 24.464 ± 0.004 Å
• α: 90°
• β: 92.096 ± 0.002°
• γ: 90°
• Cell volume: 5621.9 ± 1.7 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 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: 0.0328
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0815
• Weighted residual factors for all reflections included in the refinement: 0.0832
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No