Information card for entry 2233602

Structure parameters

• Chemical name: (3<i>R</i>,4<i>S</i>,5<i>S</i>,8<i>S</i>,10<i>R</i>,13<i>R</i>)- 3-Hydroxykaura-9(11),16-dien-18-oic acid
• Formula: C20 H28 O3
• Calculated formula: C20 H28 O3
• SMILES: O[C@@H]1CC[C@@]2([C@@H]([C@@]1(C(=O)O)C)CC[C@]13C2=CC[C@H](C1)C(=C)C3)C
• Title of publication: (3<i>R</i>,4<i>S</i>,5<i>S</i>,8<i>S</i>,10<i>R</i>,13<i>R</i>)-3-Hydroxykaura-9(11),16-dien-18-oic acid
• Authors of publication: Beattie, Karren D.; Bhadbhade, Mohan M.; Craig, Donald C.; Leach, David N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 2
• Pages of publication: o526 - o527
• a: 8.064 ± 0.002 Å
• b: 10.775 ± 0.003 Å
• c: 10.462 ± 0.004 Å
• α: 90°
• β: 109.7 ± 0.02°
• γ: 90°
• Cell volume: 855.8 ± 0.5 ų
• Cell temperature: 296 ± 1 K
• Ambient diffraction temperature: 296 ± 1 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0689
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.108
• Weighted residual factors for all reflections included in the refinement: 0.1119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes