Information card for entry 7157587

Structure parameters

• Formula: C11 H12 O3
• Calculated formula: C11 H12 O3
• SMILES: O[C@]12C[C@](O)(C=CC1=CC(=O)C=C2)C.O[C@@]12C[C@@](O)(C=CC1=CC(=O)C=C2)C
• Title of publication: Construction of a meroterpenoid-like compound collection by precursor-assisted biosynthesis.
• Authors of publication: Ren, Panlong; Miao, Xinyu; Tang, Ting; Wu, Yueting; Wang, Jing; Zeng, Ying; Li, Yun; Gao, Kun; Yang, Yan-Long
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 30
• Pages of publication: 5850 - 5856
• a: 7.5792 ± 0.0005 Å
• b: 17.262 ± 0.0008 Å
• c: 7.5865 ± 0.0003 Å
• α: 90°
• β: 95.065 ± 0.005°
• γ: 90°
• Cell volume: 988.68 ± 0.09 ų
• Cell temperature: 293.61 ± 0.1 K
• Ambient diffraction temperature: 293.61 ± 0.1 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 all reflections: 0.0573
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1163
• Weighted residual factors for all reflections included in the refinement: 0.1279
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No