Information card for entry 1540610

Structure parameters

• Formula: C23 H30 N2 O4 S
• Calculated formula: C22 H30 N2 O4 S
• SMILES: c1cc(ccc1S(=O)(=O)N=C1[C@@H]2CCN1CCCCC=C[C@]2(C(=O)OCC)C)C.c1cc(ccc1S(=O)(=O)N=C1[C@H]2CCN1CCCCC=C[C@@]2(C(=O)OCC)C)C
• Title of publication: Stereoselective Construction of Bridged trans-aza-Bicyclo[7/6,3/2,1]alkenyl Imines through Ring Expansion aza-Cope Rearrangement.
• Authors of publication: Shen, Mei-Hua; Xu, Ke; Sun, Chu-Han; Xua, Hua-Dong
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 22
• Pages of publication: 5598 - 5601
• a: 7.7796 ± 0.0013 Å
• b: 34.171 ± 0.006 Å
• c: 8.2694 ± 0.0014 Å
• α: 90°
• β: 93.715 ± 0.005°
• γ: 90°
• Cell volume: 2193.7 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.2189
• Residual factor for significantly intense reflections: 0.1536
• Weighted residual factors for significantly intense reflections: 0.2663
• Weighted residual factors for all reflections included in the refinement: 0.2998
• Goodness-of-fit parameter for all reflections included in the refinement: 1.16
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No