Information card for entry 2107639

Structure parameters

• Common name: isopropyl ester of glycyrrhetinic acid
• Chemical name: isopropyl-3/b-hydroxy-11-oxoolean-12-en-30-oate
• Formula: C33 H52 O4
• Calculated formula: C33 H52 O4
• SMILES: O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2C(=O)C=C2[C@]1(CC[C@@]1([C@H]2C[C@@](CC1)(C)C(=O)OC(C)C)C)C)C)C
• Title of publication: Self-assembly modes of glycyrrhetinic acid esters in view of the crystal packing of related triterpene molecules
• Authors of publication: Langer, Dominik; Wicher, Barbara; Szczołko, Wojciech; Gdaniec, Maria; Tykarska, Ewa
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 4
• Pages of publication: 584 - 592
• a: 11.7789 ± 0.0002 Å
• b: 13.0812 ± 0.0003 Å
• c: 18.7845 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2894.36 ± 0.1 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 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: 0.0566
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.139
• Weighted residual factors for all reflections included in the refinement: 0.1436
• 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