Information card for entry 7154623

Structure parameters

• Chemical name: sa3912
• Formula: C21 H20 Br N O3
• Calculated formula: C21 H20 Br N O3
• SMILES: Brc1cc2C(=O)[C@](Cc2cc1)(C#N)C(=O)OC12CC3CC(CC(C3)C1)C2
• Title of publication: Organic base-promoted enantioselective electrophilic cyanation of β-keto esters by using chiral phase-transfer catalysts.
• Authors of publication: Chen, Min; Huang, Zhi-Tang; Zheng, Qi-Yu
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 33
• Pages of publication: 8812 - 8816
• a: 6.4981 ± 0.0019 Å
• b: 11.985 ± 0.004 Å
• c: 23.813 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1854.5 ± 1 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 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: 0.0445
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.0733
• Weighted residual factors for all reflections included in the refinement: 0.0747
• Goodness-of-fit parameter for all reflections included in the refinement: 1.131
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No