Information card for entry 2221225

Structure parameters

• Chemical name: Methyl 7-methoxy-9-oxo-9H-xanthene-2-carboxylate
• Formula: C16 H12 O5
• Calculated formula: C16 H12 O5
• SMILES: c1c(ccc2Oc3ccc(cc3C(=O)c12)OC)C(=O)OC
• Title of publication: Methyl 7-methoxy-9-oxo-9<i>H</i>-xanthene-2-carboxylate
• Authors of publication: Niedziałkowski, Paweł; Ossowski, Tadeusz; Sikorski, Artur
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 3
• Pages of publication: o484 - o485
• a: 4.7709 ± 0.0004 Å
• b: 10.5375 ± 0.0008 Å
• c: 26.7854 ± 0.0019 Å
• α: 90°
• β: 93.266 ± 0.007°
• γ: 90°
• Cell volume: 1344.4 ± 0.18 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.1052
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0824
• Weighted residual factors for all reflections included in the refinement: 0.0924
• Goodness-of-fit parameter for all reflections included in the refinement: 0.805
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes