Information card for entry 1508721

Structure parameters

• Formula: C30 H38 N2 O6 S2
• Calculated formula: C30 H38 N2 O6 S2
• SMILES: C1(=C)CN([C@H]2CC([C@@H]3[C@H](CC(=O)OCC)N(C[C@]123)S(=O)(=O)c1ccc(cc1)C)(C)C)S(=O)(=O)c1ccc(cc1)C.C1(=C)CN([C@@H]2CC([C@H]3[C@@H](CC(=O)OCC)N(C[C@@]123)S(=O)(=O)c1ccc(cc1)C)(C)C)S(=O)(=O)c1ccc(cc1)C
• Title of publication: Stereoselective synthesis of oxa- and aza-angular triquinanes using tandem radical cyclization to vinylogous carbonates and carbamates.
• Authors of publication: Gharpure, Santosh J.; Niranjana, P.; Porwal, Suheel K.
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 21
• Pages of publication: 5476 - 5479
• a: 10.2052 ± 0.0006 Å
• b: 18.7686 ± 0.0009 Å
• c: 16.2613 ± 0.0007 Å
• α: 90°
• β: 101.595 ± 0.002°
• γ: 90°
• Cell volume: 3051.1 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1252
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.135
• Weighted residual factors for all reflections included in the refinement: 0.1701
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No