Information card for entry 4031027

Structure parameters

• Formula: C22 H17 Br N2 O
• Calculated formula: C22 H17 Br N2 O
• SMILES: Brc1ccc2N(C)C(=O)[C@]3(n4cccc4C=C[C@H]3c3ccccc3)c2c1
• Title of publication: Organocatalytic Asymmetric Michael/Friedel-Crafts Cascade Reaction of 3-Pyrrolyl-oxindoles and α,β-Unsaturated Aldehydes for the Construction of Chiral Spiro[5,6-dihydropyrido[1,2-a]pyrrole-3,3'-oxindoles].
• Authors of publication: You, Yong; Cui, Bao-Dong; Zhou, Ming-Qiang; Zuo, Jian; Zhao, Jian-Qiang; Xu, Xiao-Ying; Zhang, Xiao-Mei; Yuan, Wei-Cheng
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 11
• Pages of publication: 5951 - 5957
• a: 19.9653 ± 0.0005 Å
• b: 11.0573 ± 0.0005 Å
• c: 19.3517 ± 0.0006 Å
• α: 90°
• β: 111.054 ± 0.003°
• γ: 90°
• Cell volume: 3986.9 ± 0.3 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0378
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0892
• Weighted residual factors for all reflections included in the refinement: 0.0921
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No