Information card for entry 4132786

Structure parameters

• Formula: C23 H30 O4
• Calculated formula: C23 H30 O4
• SMILES: O=C1[C@@H]2C[C@@H](OC(=O)C)CC=C([C@@H]3C(=C1)[C@H]1[C@](CC3)([C@H](CC1)C(=O)C)C)C2
• Title of publication: Scalable Synthesis of Cyclocitrinol.
• Authors of publication: Wang, Yu; Ju, Wei; Tian, Hailong; Tian, Weisheng; Gui, Jinghan
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 30
• Pages of publication: 9413 - 9416
• a: 6.7003 ± 0.0001 Å
• b: 14.5512 ± 0.0003 Å
• c: 20.4826 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1997 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0382
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.1049
• Weighted residual factors for all reflections included in the refinement: 0.1059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No