Information card for entry 1518422

Structure parameters

• Chemical name: N-(9a-allyl-6,8-dimethoxy-2,3,9,9a-tetrahydro-1H-pyrrolo[1,2-a]indol-9-yl)-4-methylbenzenesulfonamide
• Formula: C23 H28 N2 O4 S
• Calculated formula: C23 H28 N2 O4 S
• SMILES: Cc1ccc(cc1)S(=O)(=O)N[C@H]1[C@@]2(CC=C)CCCN2c2c1c(cc(c2)OC)OC.Cc1ccc(cc1)S(=O)(=O)N[C@@H]1[C@]2(CC=C)CCCN2c2c1c(cc(c2)OC)OC
• 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: 26.688 ± 0.006 Å
• b: 18.145 ± 0.005 Å
• c: 9.062 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4388.3 ± 1.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.136
• Residual factor for significantly intense reflections: 0.0785
• Weighted residual factors for significantly intense reflections: 0.1259
• Weighted residual factors for all reflections included in the refinement: 0.1555
• Goodness-of-fit parameter for all reflections included in the refinement: 1.187
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No