Information card for entry 4033046

Structure parameters

• Formula: C18 H14 Br N O6
• Calculated formula: C18 H14 Br N O6
• SMILES: c1(ccc(cc1)[C@H](CN(=O)=O)[C@]1(C(=O)c2c(cccc2)O1)C(=O)OC)Br
• Title of publication: Diastereo- and Enantioselective Synthesis of 2,2-Disubstituted Benzofuran-3-one Bearing Adjacent Quaternary and Tertiary Stereocenters.
• Authors of publication: Sivamuthuraman, Koilpitchai; Kumarswamyreddy, Nandarapu; Kesavan, Venkitasamy
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 20
• Pages of publication: 10812 - 10822
• a: 9.0459 ± 0.0006 Å
• b: 15.6351 ± 0.0012 Å
• c: 24.8362 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3512.7 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 20
• Hermann-Mauguin space group symbol: C 2 2 21
• Hall space group symbol: C 2c 2
• Residual factor for all reflections: 0.0752
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0671
• Weighted residual factors for all reflections included in the refinement: 0.076
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No