Information card for entry 2213704

Structure parameters

• Chemical name: 2-Allyloxy-5-chlorobenzoic acid
• Formula: C10 H9 Cl O3
• Calculated formula: C10 H9 Cl O3
• SMILES: c1(c(cc(cc1)Cl)C(=O)O)OCC=C
• Title of publication: 2-Allyloxy-5-chlorobenzoic acid
• Authors of publication: Ferreira, Valquiria B. N.; Bortoluzzi, Adailton J.; Kirby, Anthony J.; Nome, Faruk
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 6
• Pages of publication: o2981 - o2981
• a: 8.8 ± 0.001 Å
• b: 15.201 ± 0.002 Å
• c: 7.372 ± 0.001 Å
• α: 90°
• β: 98.469 ± 0.003°
• γ: 90°
• Cell volume: 975.4 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0585
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1164
• Weighted residual factors for all reflections included in the refinement: 0.1246
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes