Information card for entry 2012466

Structure parameters

• Common name: Macrocalyxin I
• Chemical name: 2-[1,2,3,4,4a,4b,5,6,7,8,8a,9-dodecahydro-7-hydroxy-4b,8,8-trimethylphenanthren- 2-yl]propenoic acid
• Formula: C20 H30 O3
• Calculated formula: C20 H30 O3
• SMILES: O[C@@H]1CC[C@]2([C@H](C1(C)C)CC=C1[C@@H]2CC[C@@H](C1)C(=C)C(=O)O)C
• Title of publication: Macrocalyxin I
• Authors of publication: Shi, Hao; Pan, Yuan Jiang
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 1
• Pages of publication: o55 - o56
• a: 24.066 ± 0.002 Å
• b: 10.017 ± 0.001 Å
• c: 7.608 ± 0.001 Å
• α: 90°
• β: 101.35 ± 0.01°
• γ: 90°
• Cell volume: 1798.2 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0576
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0907
• Weighted residual factors for all reflections included in the refinement: 0.0968
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No