Information card for entry 1518421

Structure parameters

• Formula: C23 H28 N2 O4 S
• Calculated formula: C23 H28 N2 O4 S
• SMILES: S(=O)(=O)(N[C@@H]1c2c(N3[C@@]1(CC=C)CCC3)cc(OC)cc2OC)c1ccc(cc1)C.S(=O)(=O)(N[C@H]1c2c(N3[C@]1(CC=C)CCC3)cc(OC)cc2OC)c1ccc(cc1)C
• Title of publication: One-Pot Protocol to Functionalized Benzopyrrolizidine Catalyzed Successively by Rh2(OAc)4 and Cu(OTf)2: A Transition Metal-Lewis Acid Catalysis Relay.
• Authors of publication: Xu, Hua-Dong; Jia, Zhi-Hong; Xu, Ke; Zhou, Hao; Shen, Mei-Hua
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 1
• Pages of publication: 66 - 69
• a: 10.543 ± 0.002 Å
• b: 9.344 ± 0.002 Å
• c: 22.465 ± 0.005 Å
• α: 90°
• β: 92.128 ± 0.003°
• γ: 90°
• Cell volume: 2211.6 ± 0.8 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: 0.1189
• Residual factor for significantly intense reflections: 0.1127
• Weighted residual factors for significantly intense reflections: 0.2855
• Weighted residual factors for all reflections included in the refinement: 0.288
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No