Information card for entry 7051166

Structure parameters

• Chemical name: 13-isopropyl-7-oxo-podocarpe-5,8,11,13-tetraen-4,6-carbolactone 12
• Formula: C20 H22 O3
• Calculated formula: C20 H22 O3
• SMILES: C1CC[C@@]2(C3=C(C(=O)c4c([C@@]13C)ccc(c4)C(C)C)OC2=O)C
• Title of publication: Synthesis and structural characterisation of ring B oxidised derivatives of dehydroabietic acid
• Authors of publication: Silvia M. C. S. Monteiro; Armando J. D. Silvestre; Artur M. S. Silva; José A. S. Cavaleiro; Vitor Félix; Michael G. B. Drew
• Journal of publication: New J. Chem.
• Year of publication: 2001
• Journal volume: 25
• Journal issue: 8
• Pages of publication: 1091 - 1097
• a: 8.776 ± 0.011 Å
• b: 10.233 ± 0.016 Å
• c: 18.853 ± 0.024 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1693 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1163
• Residual factor for significantly intense reflections: 0.0828
• Weighted residual factors for significantly intense reflections: 0.2126
• Weighted residual factors for all reflections included in the refinement: 0.2296
• Goodness-of-fit parameter for all reflections included in the refinement: 1.155
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No