Information card for entry 7111215

Structure parameters

• Formula: C19 H14 O6
• Calculated formula: C19 H14 O6
• SMILES: O1COC(=C(c2ccccc2)\C(=O)O)\C\1=C(c1ccccc1)/C(=O)O
• Title of publication: Ustalic acid as a toxin and related compounds from the mushroom Tricholoma ustale
• Authors of publication: Sano, Yosuke; Sayama, Kazutoshi; Arimoto, Yasushi; Inakuma, Takahiro; Kobayashi, Kimiko; Koshino, Hiroyuki; Kawagishi, Hirokazu
• Journal of publication: Chemical Communications
• Year of publication: 2002
• Journal issue: 13
• Pages of publication: 1384
• a: 12.699 ± 0.002 Å
• b: 12.3295 ± 0.0008 Å
• c: 20.909 ± 0.002 Å
• α: 90°
• β: 92.241 ± 0.009°
• γ: 90°
• Cell volume: 3271.3 ± 0.6 ų
• Cell temperature: 296.2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for all reflections included in the refinement: 0.0625
• Goodness-of-fit parameter for all reflections included in the refinement: 1.604
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No