Information card for entry 2108963

Structure parameters

• Common name: glycyrrhetinic acid isopropyl ester
• Formula: C33 H52 O4
• Calculated formula: C33 H52 O4
• SMILES: C1C[C@@H](C([C@@H]2CC[C@@]3([C@@H]([C@@]12C)C(=O)C=C1[C@]3(CC[C@@]2([C@H]1C[C@@](CC2)(C)C(=O)OC(C)C)C)C)C)(C)C)O
• Title of publication: Single-crystal-to-single-crystal phase transition of 18β-glycyrrhetinic acid isopropyl ester
• Authors of publication: Langer, Dominik; Wicher, Barbara; Tykarska, Ewa
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 3
• a: 11.8862 ± 0.0003 Å
• b: 13.1419 ± 0.0003 Å
• c: 18.8884 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2950.51 ± 0.12 ų
• Cell temperature: 298.15 K
• Ambient diffraction temperature: 298.15 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: 0.0443
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.1026
• Weighted residual factors for all reflections included in the refinement: 0.114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes