Information card for entry 7218900

Structure parameters

• Formula: C9 H8 O2
• Calculated formula: C9 H8 O2
• SMILES: O1c2c(C(=O)CC1)cccc2
• Title of publication: FeCl3and ether mediated direct intramolecular acylation of esters and their application in efficient preparation of xanthone and chromone derivatives
• Authors of publication: Jiang, Neng; Li, Su-Yi; Xie, Sai-Sai; Yao, Hequan; Sun, Hongbin; Wang, Xiao-Bing; Kong, Ling-Yi
• Journal of publication: RSC Adv.
• Year of publication: 2014
• Journal volume: 4
• Journal issue: 109
• Pages of publication: 63632
• a: 8.6255 ± 0.0004 Å
• b: 6.6197 ± 0.0003 Å
• c: 13.1658 ± 0.0007 Å
• α: 90°
• β: 90.297 ± 0.004°
• γ: 90°
• Cell volume: 751.73 ± 0.06 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.0525
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.1031
• Weighted residual factors for all reflections included in the refinement: 0.113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No