Information card for entry 2224793

Structure parameters

• Chemical name: 2-Propynyl 2-hydroxybenzoate
• Formula: C10 H8 O3
• Calculated formula: C10 H8 O3
• SMILES: C#CCOC(=O)c1ccccc1O
• Title of publication: 2-Propynyl 2-hydroxybenzoate
• Authors of publication: Levonis, Stephan M.; Kiefel, Milton J.; Houston, Todd A.; Healy, Peter C.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 1
• Pages of publication: o226 - o227
• a: 18.715 ± 0.0014 Å
• b: 12.7972 ± 0.001 Å
• c: 7.231 ± 0.0007 Å
• α: 90°
• β: 90.191 ± 0.008°
• γ: 90°
• Cell volume: 1731.8 ± 0.3 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 ± 1 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: 0.079
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.087
• Weighted residual factors for all reflections included in the refinement: 0.098
• Goodness-of-fit parameter for all reflections included in the refinement: 0.93
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes