Information card for entry 1554365

Structure parameters

• Formula: C35 H32 Br N3 O3
• Calculated formula: C35 H32 Br N3 O3
• SMILES: Brc1c(cccc1)[C@H]1[C@@]2(C(=O)N(c3c2cccc3)C(=O)OC(C)(C)C)C(=C(C2=CC[C@H](c3ccccc3)C[C@H]12)C#N)N
• Title of publication: Highly enantioselective desymmetrization of prochiral cyclic α,α-dicyanoalkenes via the direct vinylogous Michael/cyclization domino reaction
• Authors of publication: Mei, Hongjiang; Lin, Lili; Shen, Bin; Liu, Xiaohua; Feng, Xiaoming
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 16
• Pages of publication: 2505
• a: 12.6497 ± 0.0005 Å
• b: 9.0221 ± 0.0002 Å
• c: 14.1532 ± 0.0005 Å
• α: 90°
• β: 113.568 ± 0.004°
• γ: 90°
• Cell volume: 1480.53 ± 0.1 ų
• Cell temperature: 294.46 ± 0.1 K
• Ambient diffraction temperature: 294.46 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0462
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1144
• Weighted residual factors for all reflections included in the refinement: 0.1157
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No