Information card for entry 7118558

Structure parameters

• Formula: C20 H12 Br N O5
• Calculated formula: C20 H12 Br N O5
• SMILES: Brc1c(C2=C[C@@H](CN(=O)=O)C3=C(O2)C(=O)c2c(C3=O)cccc2)cccc1
• Title of publication: Enantioselective synthesis of 4H-pyranonaphthoquinones via sequential squaramide and silver catalysis.
• Authors of publication: Kaya, Uğur; Chauhan, Pankaj; Hack, Daniel; Deckers, Kristina; Puttreddy, Rakesh; Rissanen, Kari; Enders, Dieter
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 8
• Pages of publication: 1669 - 1672
• a: 5.2566 ± 0.00005 Å
• b: 12.33003 ± 0.00013 Å
• c: 25.5995 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1659.21 ± 0.03 ų
• Cell temperature: 123.01 ± 0.1 K
• Ambient diffraction temperature: 123.01 ± 0.1 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: 0.0224
• Residual factor for significantly intense reflections: 0.0206
• Weighted residual factors for significantly intense reflections: 0.0523
• Weighted residual factors for all reflections included in the refinement: 0.0537
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No