Information card for entry 2241035

Structure parameters

• Chemical name: Methyl 2-(7-hydroxy-2-oxo-2<i>H</i>-chromen-4-yl)acetate
• Formula: C12 H10 O5
• Calculated formula: C12 H10 O5
• SMILES: O=c1oc2cc(O)ccc2c(c1)CC(=O)OC
• Title of publication: Crystal structure of methyl 2-(7-hydroxy-2-oxo-2<i>H</i>-chromen-4-yl)acetate
• Authors of publication: Yousuf, Sammer; Hussain, Shafqat; Khan, Khalid Mohammed; Shabeer, Muhammad; Perveen, Shahnaz
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 9
• Pages of publication: o677 - o678
• a: 13.078 ± 0.0012 Å
• b: 7.2354 ± 0.0007 Å
• c: 22.262 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2106.5 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0434
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0972
• Weighted residual factors for all reflections included in the refinement: 0.104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes