Information card for entry 7155882

Structure parameters

• Formula: C25 H22 O5
• Calculated formula: C25 H22 O5
• Title of publication: Photochemical Generation and Trapping of 3-Oxacyclohexyne
• Authors of publication: Fan, Rui; Wen, Yuewei; Thamattoor, Dasan Madhav
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2017
• a: 10.5283 ± 0.0002 Å
• b: 14.2319 ± 0.0003 Å
• c: 14.0529 ± 0.0003 Å
• α: 90°
• β: 105.291 ± 0.001°
• γ: 90°
• Cell volume: 2031.11 ± 0.07 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 172.98 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: 0.0737
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1024
• Weighted residual factors for all reflections included in the refinement: 0.1157
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No