Information card for entry 1552630

Structure parameters

• Formula: C37 H45 N O12
• Calculated formula: C37 H45 N O12
• SMILES: O(C(=O)C)[C@]12[C@@H]([C@@H](OC(=O)C)C(=C)[C@H](OC(=O)C)[C@@H](OC(=O)C)C(=O)C(C)(/C=C/[C@@H](C1=O)C)C)[C@@H](OC(=O)c1ccccc1)[C@H](C2)C.N#CC
• Title of publication: Jatrophane Diterpenoids from Euphorbia glomerulans.
• Authors of publication: Hasan, Aobulikasimu; Liu, Ge-Yu; Hu, Rui; Aisa, H. A.
• Journal of publication: Journal of natural products
• Year of publication: 2019
• Journal volume: 82
• Journal issue: 4
• Pages of publication: 724 - 734
• a: 11.7453 ± 0.0005 Å
• b: 8.9804 ± 0.0004 Å
• c: 18.5229 ± 0.0008 Å
• α: 90°
• β: 104.213 ± 0.002°
• γ: 90°
• Cell volume: 1893.94 ± 0.14 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296.15 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: 0.0432
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.1113
• Weighted residual factors for all reflections included in the refinement: 0.1129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No