Information card for entry 2011742

Structure parameters

• Chemical name: 2',4',6'-trihydroxy-1-methoxyacetophenone
• Formula: C9 H12 O6
• Calculated formula: C9 H12 O6
• SMILES: c1(C(=O)COC)c(O)cc(O)cc1O.O
• Title of publication: 2',4',6'-Trihydroxy-1-methoxyacetophenone monohydrate at 150K
• Authors of publication: Ferreira, Ester S. B.; Hulme, Alison N.; McNab, Hamish; Parsons, Simon; Quye, Anita
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 2
• Pages of publication: 211 - 212
• a: 17.3138 ± 0.0005 Å
• b: 7.333 ± 0.0001 Å
• c: 16.8507 ± 0.0005 Å
• α: 90°
• β: 117.838 ± 0.001°
• γ: 90°
• Cell volume: 1891.81 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0641
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for all reflections included in the refinement: 0.1091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No