Information card for entry 2205904

Structure parameters

• Chemical name: Prop-2-ynyl 3-(3,4-dihydroxyphenyl)prop-2-enoate monohydrate
• Formula: C12 H12 O5
• Calculated formula: C12 H12 O5
• SMILES: Oc1ccc(cc1O)/C=C/C(=O)OCC#C.O
• Title of publication: Prop-2-ynyl 3-(3,4-dihydroxyphenyl)prop-2-enoate monohydrate
• Authors of publication: Chun-Nian Xia; Wei Zhou; Wei-Xiao Hu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 6
• Pages of publication: o1783 - o1784
• a: 12.857 ± 0.003 Å
• b: 7.066 ± 0.0012 Å
• c: 13.541 ± 0.0012 Å
• α: 90°
• β: 109.56 ± 0.017°
• γ: 90°
• Cell volume: 1159.2 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0606
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0863
• Weighted residual factors for all reflections included in the refinement: 0.1009
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes