Information card for entry 4037598

Structure parameters

• Formula: C16 H20 O4
• Calculated formula: C16 H20 O4
• SMILES: C1(CCCC#CCc2c1c(c(c(c2)OC)OC)OC)O
• Title of publication: Strain-promoted azide-alkyne cycloadditions of benzocyclononynes.
• Authors of publication: Tummatorn, Jumreang; Batsomboon, Paratchata; Clark, Ronald J.; Alabugin, Igor V.; Dudley, Gregory B.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2012
• Journal volume: 77
• Journal issue: 5
• Pages of publication: 2093 - 2097
• a: 13.1194 ± 0.0018 Å
• b: 7.826 ± 0.0011 Å
• c: 14.852 ± 0.002 Å
• α: 90°
• β: 114.635 ± 0.001°
• γ: 90°
• Cell volume: 1386.1 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0486
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1097
• Weighted residual factors for all reflections included in the refinement: 0.1147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No