Information card for entry 2226318

Structure parameters

• Chemical name: 2-(2,2-Dimethyl-2,3-dihydro-1-benzofuran-7-yloxy)acetic acid monohydrate
• Formula: C12 H16 O5
• Calculated formula: C12 H16 O5
• SMILES: c1(c2c(ccc1)CC(C)(C)O2)OCC(=O)O.O
• Title of publication: 2-(2,2-Dimethyl-2,3-dihydro-1-benzofuran-7-yloxy)acetic acid monohydrate
• Authors of publication: Yang, Lin-Tao; Ye, Jiao; Luo, Xian-Fu; Hu, Ai-Xi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 6
• Pages of publication: o1433
• a: 10.1692 ± 0.0007 Å
• b: 9.2516 ± 0.0006 Å
• c: 15.3647 ± 0.0011 Å
• α: 90°
• β: 121 ± 0.001°
• γ: 90°
• Cell volume: 1239.06 ± 0.15 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0518
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.1007
• Weighted residual factors for all reflections included in the refinement: 0.1108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes