Information card for entry 4111726

Structure parameters

• Common name: (+)-verticillyl p-iodobenzoate
• Chemical name: (1S,3E,7E,11S,12S)-4,8,12,15,15-pentamethylbicyclo[9.3.1]pentadeca- 3,7-dien-12-yl 4-iodobenzoate
• Formula: C27 H37 I O2
• Calculated formula: C27 H37 I O2
• SMILES: [C@@H]12C/C=C(/CC/C=C(/CC[C@H]([C@@](CC1)(C)OC(=O)c1ccc(cc1)I)C2(C)C)C)C
• Title of publication: Taxadiene Synthase-Catalyzed Cyclization of 6-Fluorogeranylgeranyl Diphosphate to 7-Fluoroverticillenes
• Authors of publication: Yinghua Jin; David C. Williams; Rodney Croteau; Robert M. Coates
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 7834 - 7842
• a: 7.51 ± 0.003 Å
• b: 15.122 ± 0.006 Å
• c: 21.737 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2468.6 ± 1.7 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• 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: 0.0682
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0532
• Weighted residual factors for all reflections included in the refinement: 0.0592
• Goodness-of-fit parameter for all reflections included in the refinement: 0.88
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No