Information card for entry 4020096

Structure parameters

• Chemical name: 2-(3-oxo-1,3-dihydroisobenzofuran-1-yl)benzoic acid methyl ester
• Formula: C16 H12 O4
• Calculated formula: C16 H12 O4
• Title of publication: Photoenolization of 2-(2-Methyl Benzoyl) Benzoic Acid, Methyl Ester: Effect of E Photoenol Lifetime on the Photochemistry
• Authors of publication: Konosonoks, Armands; Wright, P. John; Tsao, Meng-Lin; Pika, Jana; Novak, Kevin; Mandel, Sarah M.; Krause Bauer, Jeanette A.; Bohne, Cornelia; Gudmundsdóttir, Anna D.
• Journal of publication: The Journal of Organic Chemistry
• Year of publication: 2005
• Journal volume: 70
• Journal issue: 7
• Pages of publication: 2763 - 2770
• a: 8.0922 ± 0.0009 Å
• b: 8.6918 ± 0.0009 Å
• c: 10.0834 ± 0.001 Å
• α: 111.314 ± 0.002°
• β: 91.303 ± 0.002°
• γ: 108.706 ± 0.002°
• Cell volume: 617.96 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0639
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1073
• Weighted residual factors for all reflections included in the refinement: 0.1145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No