Information card for entry 2240246

Structure parameters

• Chemical name: Ethyl (6-hydroxy-1-benzofuran-3-yl)acetate sesquihydrate
• Formula: C12 H15 O5.5
• Calculated formula: C12 H15 O5.5
• SMILES: c12c(cc(O)cc1)occ2CC(=O)OCC.O.O
• Title of publication: Crystal structure of ethyl (6-hydroxy-1-benzofuran-3-yl)acetate sesquihydrate
• Authors of publication: Krishnaswamy, G.; Suchetan, P. A.; Sreenivasa, S.; Naveen, S.; Lokanath, N. K.; Aruna Kumar, D. B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 12
• Pages of publication: 541 - 543
• a: 29.191 ± 0.006 Å
• b: 7.3291 ± 0.0017 Å
• c: 12.587 ± 0.003 Å
• α: 90°
• β: 113.074 ± 0.013°
• γ: 90°
• Cell volume: 2477.5 ± 1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.2464
• Residual factor for significantly intense reflections: 0.0671
• Weighted residual factors for significantly intense reflections: 0.1723
• Weighted residual factors for all reflections included in the refinement: 0.2241
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes