Information card for entry 2000319

Structure parameters

• Formula: C20 H28 O2
• Calculated formula: C20 H28 O2
• SMILES: C=C1C[C@@]23C[C@H]1CC=C3[C@]1([C@H](CC2)[C@@](C)(CCC1)C(=O)O)C
• Title of publication: Structure of (4α)-kaura-9(11),16-dien-18-oic acid (grandiflorenic acid), an active ingredient of the Mexican medicinal plant zoapatle
• Authors of publication: Reynolds, W. F.; Lough, A. J.; Sawyer, J. F.; Enriquez, R. G.; Ortiz, B.; Walls, F.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1991
• Journal volume: 47
• Journal issue: 5
• Pages of publication: 973 - 977
• a: 10.697 ± 0.001 Å
• b: 11.467 ± 0.002 Å
• c: 14.229 ± 0.002 Å
• α: 90°
• β: 98.86 ± 0.01°
• γ: 90°
• Cell volume: 1724.5 ± 0.4 ų
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: Mo
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No