Information card for entry 2235165

Structure parameters

• Chemical name: 2-[Hydroxy(4-methoxyphenyl)methylidene]indane-1,3-dione
• Formula: C17 H12 O4
• Calculated formula: C17 H12 O4
• SMILES: C1(=O)c2ccccc2C(=O)/C1=C(\c1ccc(cc1)OC)O
• Title of publication: 2-[Hydroxy(4-methoxyphenyl)methylidene]indane-1,3-dione
• Authors of publication: Gu, Jing-Chi; Zhu, Bi-Xue; Zhang, Yun-Qian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1907
• a: 17.779 ± 0.004 Å
• b: 3.8405 ± 0.0009 Å
• c: 19.026 ± 0.004 Å
• α: 90°
• β: 92.984 ± 0.008°
• γ: 90°
• Cell volume: 1297.3 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0822
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1144
• Weighted residual factors for all reflections included in the refinement: 0.127
• Goodness-of-fit parameter for all reflections included in the refinement: 0.969
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes