Information card for entry 2107640

Structure parameters

• Common name: 4-etylmorpholine ester of glycyrrhetinic acid
• Chemical name: 2-(morpholin-4-yl)ethyl-3/b-hydroxy-11-oxoolean-12-en-30-oate
• 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: 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: 12.87 ± 0.0001 Å
• b: 13.6972 ± 0.0002 Å
• c: 18.5682 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3273.26 ± 0.08 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 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: 0.0406
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.1075
• Weighted residual factors for all reflections included in the refinement: 0.1096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes