Information card for entry 1570204

Structure parameters

• Chemical name: methyl-1-(cyanomethyl)-3-phenylcyclobut-2-ene-1-carboxylate
• Formula: C14 H13 N O2
• Calculated formula: C14 H13 N O2
• Title of publication: Photochemical α-selective radical ring-opening reactions of 1,3-disubstituted acyl bicyclobutanes with alkyl halides: modular access to functionalized cyclobutenes.
• Authors of publication: Xiao, Yuanjiu; Xu, Tong-Tong; Zhou, Jin-Lan; Wu, Feng; Tang, Lei; Liu, Ruo-Yi; Wu, Wen-Biao; Feng, Jian-Jun
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 45
• Pages of publication: 13060 - 13066
• a: 10.84837 ± 0.00019 Å
• b: 8.49086 ± 0.00012 Å
• c: 14.396 ± 0.0003 Å
• α: 90°
• β: 111.998 ± 0.002°
• γ: 90°
• Cell volume: 1229.5 ± 0.04 ų
• Cell temperature: 293.15 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 4
• 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: 0.0507
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1412
• Weighted residual factors for all reflections included in the refinement: 0.1439
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No