Information card for entry 7134495

Structure parameters

• Formula: C1.57 H1.41 O0.39
• Calculated formula: C1.56863 H1.41176 O0.392157
• Title of publication: Electrochemical oxidation of propargyl alcohol: rapid access to an unprecedented dioxo-orthoester under mild conditions
• Authors of publication: Bhadra, Sayan; Bandyopadhyay, Manas; Pathak, Swastik; Escorihuela, Jorge; Bera, Mrinal K.
• Journal of publication: Chemical Communications
• Year of publication: 2025
• Journal volume: 61
• Journal issue: 43
• Pages of publication: 7879 - 7882
• a: 13.1701 ± 0.0008 Å
• b: 6.1476 ± 0.0003 Å
• c: 22.2657 ± 0.0013 Å
• α: 90°
• β: 104.251 ± 0.002°
• γ: 90°
• Cell volume: 1747.26 ± 0.17 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 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: 0.1329
• Residual factor for significantly intense reflections: 0.0619
• Weighted residual factors for significantly intense reflections: 0.1347
• Weighted residual factors for all reflections included in the refinement: 0.1863
• Goodness-of-fit parameter for all reflections included in the refinement: 1.142
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No