Information card for entry 7159714

Structure parameters

• Formula: C22 H24 N2 O6 S2
• Calculated formula: C22 H24 N2 O6 S2
• SMILES: S(=O)(=O)(N1c2c3c(OCC#CCOc4c3c(N(S(=O)(=O)C)CCCC1)ccc4)ccc2)C
• 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: 13.6603 ± 0.0003 Å
• b: 11.3987 ± 0.0002 Å
• c: 14.7403 ± 0.0003 Å
• α: 90°
• β: 106.075 ± 0.002°
• γ: 90°
• Cell volume: 2205.46 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0471
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.1012
• Weighted residual factors for all reflections included in the refinement: 0.1049
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No