Information card for entry 4037412

Structure parameters

• Formula: C25 H36 O5
• Calculated formula: C25 H36 O5
• SMILES: CC#CC(C)(C)[C@]1([C@H](C2=CCC[C@H]3[C@@]2(C)CC[C@H](O3)OC)OC(=O)O1)CC=C(C)C
• Title of publication: Study of Cascade Ring-Closing Metathesis Reactions en Route to an Advanced Intermediate of Taxol.
• Authors of publication: Letort, Aurélien; Long, De-Liang; Prunet, Joëlle
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 24
• Pages of publication: 12318 - 12331
• a: 8.977 ± 0.0003 Å
• b: 10.9223 ± 0.0004 Å
• c: 11.4891 ± 0.0004 Å
• α: 90°
• β: 90.838 ± 0.003°
• γ: 90°
• Cell volume: 1126.38 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0247
• Residual factor for significantly intense reflections: 0.0246
• Weighted residual factors for significantly intense reflections: 0.0648
• Weighted residual factors for all reflections included in the refinement: 0.0649
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No