Information card for entry 2222074

Structure parameters

• Chemical name: (±)-<i>trans</i>-6,7-Dimethoxy-1-oxo-3-(2-thienyl)isochroman-4-carboxylic acid
• Formula: C16 H14 O6 S
• Calculated formula: C16 H14 O6 S
• Title of publication: (±)-<i>trans</i>-6,7-Dimethoxy-1-oxo-3-(2-thienyl)isochroman-4-carboxylic acid
• Authors of publication: Akkurt, Mehmet; Baktır, Zeliha; Bogdanov, Milen G.; Svinyarov, Ivan V.; Büyükgüngör, Orhan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 6
• Pages of publication: o1377
• a: 8.3369 ± 0.0006 Å
• b: 8.4587 ± 0.0006 Å
• c: 11.9143 ± 0.0009 Å
• α: 76.441 ± 0.006°
• β: 81.127 ± 0.006°
• γ: 72.958 ± 0.006°
• Cell volume: 777.59 ± 0.1 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0561
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1068
• Weighted residual factors for all reflections included in the refinement: 0.1131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes