Information card for entry 2108966

Structure parameters

• Formula: C36 H57 N O5
• Calculated formula: C36 H57 N O5
• SMILES: O1CCN(CCOC(=O)[C@@]2(C[C@H]3C4=CC(=O)[C@H]5[C@@](CC[C@H]6C([C@@H](O)CC[C@]56C)(C)C)([C@@]4(CC[C@]3(CC2)C)C)C)C)CC1
• 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: 12.9136 ± 0.0002 Å
• b: 13.7752 ± 0.0003 Å
• c: 18.7441 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3334.34 ± 0.11 ų
• Cell temperature: 298.15 K
• Ambient diffraction temperature: 298.15 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: 0.0411
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0961
• Weighted residual factors for all reflections included in the refinement: 0.1004
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes