Information card for entry 1552706

Structure parameters

• Formula: C38 H53 F3 O4
• Calculated formula: C38 H53 F3 O4
• SMILES: FC(F)(F)[C@@]1(OO[C@@]2(O1)C[C@]1([C@H](C(C2)(C)C)CC[C@@]2([C@@H]1CC[C@H]1[C@]2(CC[C@]23[C@@H]1[C@@H](OC3)C(CC2)(C)C)C)C)C)c1ccccc1
• Title of publication: Diastereoselective Synthesis of Triterpenoid 1,2,4-Trioxolanes by Griesbaum Co-ozonolysis.
• Authors of publication: Kazakova, Oxana B.; Khusnutdinova, Elmira F.; Petrova, Anastasiya V.; Yamansarov, Emil Yu; Lobov, Alexander N.; Fedorova, Alexandra A.; Suponitsky, Kyrill Yu
• Journal of publication: Journal of natural products
• Year of publication: 2019
• Journal volume: 82
• Journal issue: 9
• Pages of publication: 2550 - 2558
• a: 11.2119 ± 0.0003 Å
• b: 16.0871 ± 0.0005 Å
• c: 18.4518 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3328.1 ± 0.17 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• 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: 0.0516
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1081
• Weighted residual factors for all reflections included in the refinement: 0.1143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No