Information card for entry 1553487

Structure parameters

• Chemical name: (S)-3o
• Formula: C21 H19 Br N2 O4
• Calculated formula: C21 H19 Br N2 O4
• SMILES: Brc1ccc([C@@](C(=O)OC)(CN(=O)=O)c2cc(c3ccccc3)[nH]c2C)cc1
• Title of publication: Enantioselective β-alkylation of pyrroles with the formation of an all-carbon quaternary stereocenter
• Authors of publication: Ma, Qiao; Gong, Lei; Meggers, Eric
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2016
• Journal volume: 3
• Journal issue: 10
• Pages of publication: 1319
• a: 8.4058 ± 0.0003 Å
• b: 10.8659 ± 0.0004 Å
• c: 21.9188 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2001.99 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0545
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.0864
• Weighted residual factors for all reflections included in the refinement: 0.0898
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No