Information card for entry 7158299

Structure parameters

• Chemical name: (5S,10R)-8-(4-Bromophenyl)-6-imino-4-methyl-1-oxo-10-phenyl-2-oxa-3-azaspiro[4.5]de ca-3,7-diene-7-carbonitrile
• Formula: C22 H16 Br N3 O2
• Calculated formula: C22 H16 Br N3 O2
• Title of publication: A bifunctional squaramide-catalysed enantioselective vinylogous Michael addition/cyclization cascade reaction of 4-unsaturated isoxazol-5-ones and α,α-dicyanoalkenes.
• Authors of publication: Wang, Yu; Niu, Cheng; Xie, Dong-Hua; Du, Da-Ming
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 39
• Pages of publication: 8572 - 8577
• a: 6.062 ± 0.002 Å
• b: 12.279 ± 0.005 Å
• c: 13.666 ± 0.005 Å
• α: 75.605 ± 0.008°
• β: 86.331 ± 0.008°
• γ: 89.054 ± 0.009°
• Cell volume: 983.3 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1278
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.0777
• Weighted residual factors for all reflections included in the refinement: 0.0977
• Goodness-of-fit parameter for all reflections included in the refinement: 0.901
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No