Information card for entry 7159333

Structure parameters

• Formula: C21 H28 O4
• Calculated formula: C21 H28 O4
• SMILES: O1c2cc(c3c(O[C@]4(OC[C@@H]([C@H]4C3)C)C)c2C[C@H]2[C@@]1(OC[C@@H]2C)C)C
• Title of publication: Isolation of new compounds related to xyloketals biosynthesis implies an alternative pathway for furan-fused-chromene formation.
• Authors of publication: Huang, Jia-Hua; Lv, Jian-Ming; Xie, Yan-Feng; Zhao, Huan; Xiao, Liang-Yan; Dai, Ping; Qin, Sheng-Ying; Hu, Dan; Gao, Hao; Yao, Xin-Sheng
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 20
• Pages of publication: 4309 - 4318
• a: 8.95724 ± 0.00019 Å
• b: 9.43219 ± 0.00018 Å
• c: 22.4623 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1897.76 ± 0.06 ų
• Cell temperature: 169.99 ± 0.1 K
• Ambient diffraction temperature: 169.99 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0442
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.1006
• Weighted residual factors for all reflections included in the refinement: 0.103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No