Information card for entry 1552707

Structure parameters

• Formula: C31 H48 O3
• Calculated formula: C31 H48 O3
• SMILES: O=C1C[C@]2([C@H](C(C1)(C)C)CC[C@@]1([C@@H]2CC=C2[C@]1(CC[C@@]1([C@H]2CC(CC1)(C)C)C(=O)OC)C)C)C
• 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: 11.2776 ± 0.0005 Å
• b: 13.5246 ± 0.0006 Å
• c: 17.7209 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2702.9 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0319
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.0826
• Weighted residual factors for all reflections included in the refinement: 0.0845
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No