Information card for entry 7159712

Structure parameters

• Formula: C23 H19 N O3 S
• Calculated formula: C23 H19 N O3 S
• SMILES: Cc1ccc(cc1)S(=O)(=O)N1CC#CCOc2ccccc2c2ccccc12
• 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: 15.14881 ± 0.00014 Å
• b: 8.79337 ± 0.00007 Å
• c: 15.81288 ± 0.00019 Å
• α: 90°
• β: 112.272 ± 0.0012°
• γ: 90°
• Cell volume: 1949.27 ± 0.04 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0521
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1271
• Weighted residual factors for all reflections included in the refinement: 0.1333
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No