Information card for entry 2213792

Structure parameters

• Chemical name: Methyl 2-[(1-oxo-1<i>H</i>-isochromen-3-yl)methyl]benzoate
• Formula: C18 H14 O4
• Calculated formula: C18 H14 O4
• SMILES: O=c1oc(cc2c1cccc2)Cc1ccccc1C(=O)OC
• Title of publication: Methyl 2-[(1-oxo-1<i>H</i>-isochromen-3-yl)methyl]benzoate
• Authors of publication: Mehmet Akkurt; Sema Öztürk Yıldırım; Bogdanov, Milen G.; Mitrev, Yavor N.; Frank W. Heinemann
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 6
• Pages of publication: o2824 - o2824
• a: 8.1628 ± 0.0007 Å
• b: 8.8981 ± 0.0008 Å
• c: 11.0236 ± 0.0009 Å
• α: 105.048 ± 0.007°
• β: 108.266 ± 0.006°
• γ: 97.981 ± 0.007°
• Cell volume: 712.78 ± 0.12 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0728
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.0867
• Weighted residual factors for all reflections included in the refinement: 0.098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes