Information card for entry 7159713

Structure parameters

• Formula: C16 H10 N2 O6
• Calculated formula: C16 H10 N2 O6
• SMILES: O1CC#CCOc2cccc(N(=O)=O)c2c2c(N(=O)=O)cccc12
• Title of publication: Increasing the versatility of the biphenyl-fused-dioxacyclodecyne class of strained alkynes.
• Authors of publication: Forshaw, Sam; Parker, Jeremy S.; Scott, William T.; Knighton, Richard C.; Tiwari, Neelam; Oladeji, Samson M.; Stevens, Andrew C.; Chew, Yean Ming; Reber, Jami; Clarkson, Guy J.; Balasubramanian, Mohan K.; Wills, Martin
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2024
• Journal volume: 22
• Journal issue: 3
• Pages of publication: 590 - 605
• a: 13.2109 ± 0.0002 Å
• b: 7.6302 ± 0.0001 Å
• c: 27.8997 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2812.34 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0521
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1236
• Weighted residual factors for all reflections included in the refinement: 0.14
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No