Information card for entry 2312730

Structure parameters

• Chemical name: Methyl prop-2-ynoate
• Formula: C4 H4 O2
• Calculated formula: C4 H4 O2
• SMILES: O(C(=O)C#C)C
• Title of publication: The crystal structures of methyl prop-2-ynoate, dimethyl fumarate and their protonated species.
• Authors of publication: Hollenwäger, Dirk; Bockmair, Valentin; Kornath, Andreas J.
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2025
• Journal volume: 81
• Journal issue: 1
• a: 3.8409 ± 0.0005 Å
• b: 15.593 ± 0.002 Å
• c: 7.6149 ± 0.001 Å
• α: 90°
• β: 99.91 ± 0.012°
• γ: 90°
• Cell volume: 449.26 ± 0.1 ų
• Cell temperature: 111 ± 2 K
• Ambient diffraction temperature: 111 ± 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: 0.0431
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.092
• Weighted residual factors for all reflections included in the refinement: 0.0986
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No