Information card for entry 7157863

Structure parameters

• Formula: C19 H13 N O5
• Calculated formula: C19 H13 N O5
• Title of publication: 2-Nitroallyl carbonate-based green bifunctional reagents for catalytic asymmetric annulation reactions.
• Authors of publication: Kostenko, Alexey A.; Bykova, Kseniya A.; Kucherenko, Alexander S.; Komogortsev, Andrey N.; Lichitsky, Boris V.; Zlotin, Sergei G.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 8
• Pages of publication: 1780 - 1786
• a: 12.4218 ± 0.00014 Å
• b: 12.4218 ± 0.00014 Å
• c: 9.8189 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1515.07 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 78
• Hermann-Mauguin space group symbol: P 43
• Hall space group symbol: P 4cw
• Residual factor for all reflections: 0.0222
• Residual factor for significantly intense reflections: 0.0205
• Weighted residual factors for significantly intense reflections: 0.0526
• Weighted residual factors for all reflections included in the refinement: 0.0541
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No