Information card for entry 2224612

Structure parameters

• Chemical name: Ethyl (1<i>R</i>,4<i>S</i>,5<i>R</i>,9<i>S</i>,10<i>R</i>,13<i>S</i>)-5,9,13- trimethyl-14-methylene-14-oxotetracyclo[11.2.1.0^1,10^.0^4,9^]hexadecane- 5-carboxylate
• Formula: C22 H34 O3
• Calculated formula: C22 H34 O3
• SMILES: CCOC(=O)[C@]1(C)CCC[C@@]2([C@@H]1CC[C@]13[C@H]2CC[C@@](C3)(C(=O)C1)C)C
• Title of publication: Ethyl (1<i>R</i>,4<i>S</i>,5<i>R</i>,9<i>S</i>,10<i>R</i>,13<i>S</i>)-5,9,13-trimethyl-14-methylene-14-oxotetracyclo[11.2.1.0^1,10^.0^4,9^]hexadecane-5-carboxylate
• Authors of publication: Shi, Hao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 1
• Pages of publication: o154
• a: 6.5365 ± 0.0009 Å
• b: 12.5639 ± 0.0015 Å
• c: 13.1212 ± 0.0016 Å
• α: 69.174 ± 0.001°
• β: 87.518 ± 0.002°
• γ: 79.018 ± 0.001°
• Cell volume: 988.4 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.114
• Residual factor for significantly intense reflections: 0.0666
• Weighted residual factors for significantly intense reflections: 0.1626
• Weighted residual factors for all reflections included in the refinement: 0.1889
• Goodness-of-fit parameter for all reflections included in the refinement: 0.902
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes