Information card for entry 4037597

Structure parameters

• Formula: C13 H12 O
• Calculated formula: C13 H12 O
• SMILES: C1(=O)CCCC#CCc2c1cccc2
• 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: 11.7586 ± 0.0014 Å
• b: 9.4191 ± 0.0011 Å
• c: 9.2033 ± 0.0011 Å
• α: 90°
• β: 104.092 ± 0.001°
• γ: 90°
• Cell volume: 988.6 ± 0.2 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.042
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.1019
• Weighted residual factors for all reflections included in the refinement: 0.1052
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No