Information card for entry 7159417

Structure parameters

• Formula: C27 H38 N2 O7
• Calculated formula: C27 H38 N2 O7
• Title of publication: Chemoenzymatic synthesis of (+)-isoagatholactone, (+)-spongian-16-one, and 3-deoxychavalone A <i>via</i> biocatalytic polyene cyclization.
• Authors of publication: Xiao, Wen; Wang, Su-Jing; Yu, Ming-Zhu; Zhang, Xue-Jie; Xiang, Zheng
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 27
• Pages of publication: 5527 - 5531
• a: 6.1674 ± 0.0001 Å
• b: 28.3059 ± 0.0004 Å
• c: 7.817 ± 0.0001 Å
• α: 90°
• β: 111.001 ± 0.002°
• γ: 90°
• Cell volume: 1274 ± 0.04 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0408
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.1066
• Weighted residual factors for all reflections included in the refinement: 0.1111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No