Information card for entry 1508723

Structure parameters

• Formula: C23 H31 N O5 S
• Calculated formula: C23 H31 N O5 S
• SMILES: CCOC(=O)C[C@@H]1[C@@H]2C(C[C@@H]3[C@@]2(CO1)C(=C)CN3S(=O)(=O)c1ccc(cc1)C)(C)C.CCOC(=O)C[C@H]1[C@H]2C(C[C@H]3[C@]2(CO1)C(=C)CN3S(=O)(=O)c1ccc(cc1)C)(C)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: 11.4677 ± 0.0004 Å
• b: 14.2273 ± 0.0004 Å
• c: 13.5877 ± 0.0004 Å
• α: 90°
• β: 92.996 ± 0.001°
• γ: 90°
• Cell volume: 2213.86 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0894
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.134
• Weighted residual factors for all reflections included in the refinement: 0.1582
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No