Information card for entry 1571665

Structure parameters

• Formula: C15 H22 O3
• Calculated formula: C15 H22 O3
• SMILES: O[C@@H]1C(=C)[C@]23[C@@H]([C@H](C(C2)(C)C)CC[C@H]3C(=O)O)C1
• Title of publication: β-Terrecyclene synthase constructs the quadrane backbone in terrecyclic acid biosynthesis.
• Authors of publication: Song, Yongxiang; Wang, Wengui; Yang, Jiafan; Gao, Dewei; Billingsley, John M.; Wang, Songtao; Zhu, Yiguang; Wang, Junfeng; Ju, Jianhua; Yan, Yan; Tang, Yi
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 23
• Pages of publication: 8750 - 8755
• a: 6.3691 ± 0.0001 Å
• b: 12.0175 ± 0.0002 Å
• c: 9.083 ± 0.0002 Å
• α: 90°
• β: 108.989 ± 0.002°
• γ: 90°
• Cell volume: 657.39 ± 0.02 ų
• Cell temperature: 106 ± 2 K
• Ambient diffraction temperature: 106 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0283
• Residual factor for significantly intense reflections: 0.0277
• Weighted residual factors for significantly intense reflections: 0.0734
• Weighted residual factors for all reflections included in the refinement: 0.0737
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No