Information card for entry 2232842

Structure parameters

• Chemical name: 3-(4-Hydroxyphenyl)-7-methoxychroman-4-one monohydrate
• Formula: C16 H16 O5
• Calculated formula: C16 H16 O5
• SMILES: C1C(C(=O)c2ccc(cc2O1)OC)c1ccc(cc1)O.O
• Title of publication: 3-(4-Hydroxyphenyl)-7-methoxychroman-4-one monohydrate
• Authors of publication: Xiao, Zhu-Ping; Peng, Zhu-Yun; Luo, Qun; Wu, Ying; Yang, Ye-Ling
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: o3212
• a: 9.73 ± 0.003 Å
• b: 17.977 ± 0.005 Å
• c: 8.57 ± 0.002 Å
• α: 90°
• β: 106.194 ± 0.002°
• γ: 90°
• Cell volume: 1439.6 ± 0.7 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0837
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.122
• Weighted residual factors for all reflections included in the refinement: 0.1379
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes