Information card for entry 2218275

Structure parameters

• Common name: Methyl xanthanoate
• Chemical name: Methyl 9H-xanthene-9-carboxylate
• Formula: C15 H12 O3
• Calculated formula: C15 H12 O3
• SMILES: O1c2ccccc2C(c2ccccc12)C(=O)OC
• Title of publication: Methyl 9<i>H</i>-xanthene-9-carboxylate
• Authors of publication: Dean, Pamela M.; Turanjanin, Jelena; MacFarlane, Douglas R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 5
• Pages of publication: o854
• a: 25.6601 ± 0.0016 Å
• b: 5.7624 ± 0.0003 Å
• c: 15.7578 ± 0.0009 Å
• α: 90°
• β: 92.933 ± 0.004°
• γ: 90°
• Cell volume: 2327 ± 0.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0731
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.0909
• Weighted residual factors for all reflections included in the refinement: 0.1058
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes