Information card for entry 2006576

Structure parameters

• Chemical name: rac-1S,2S,7R,10R)-(8Z)-1-p-bromobenzoyl-5,5,13,13-tetrakis(methoxycarbonyl) tricyclo[8.5.0.0^2,7^]pentadec-8-ene.
• Formula: C31.51 H38.52 Br O10.25
• Calculated formula: C31.506 H38.5197 Br O10.253
• SMILES: COC(=O)C1(CC[C@H]2[C@](CC1)(COC(=O)c1ccc(cc1)Br)[C@H]1CCC(C[C@@H]1C=C2)(C(=O)OC)C(=O)OC)C(=O)OC.CCO.COC(=O)C1(CC[C@@H]2[C@@](CC1)(COC(=O)c1ccc(cc1)Br)[C@@H]1CCC(C[C@H]1C=C2)(C(=O)OC)C(=O)OC)C(=O)OC.CCO
• Title of publication: Unique <i>trans</i>-<i>syn</i>-<i>cis</i> [6.6.7] Tricycle Derivative from Transannular Diels‒Alder Contraction of a Model 15-Membered <i>trans</i>-<i>cis</i>-<i>cis</i> Macrocyclic Triene
• Authors of publication: Drouin, Marc; Hall, Dennis G.; Caillé, Alain-Sébastien; Pierre Deslongchamps
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 10
• Pages of publication: 1490 - 1493
• a: 13.549 ± 0.002 Å
• b: 15.413 ± 0.002 Å
• c: 24.49 ± 0.002 Å
• α: 79.073 ± 0.011°
• β: 75.749 ± 0.009°
• γ: 70.254 ± 0.012°
• Cell volume: 4633.6 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0845
• Residual factor for significantly intense reflections: 0.0614
• Weighted residual factors for all reflections: 0.1753
• Weighted residual factors for significantly intense reflections: 0.1568
• Goodness-of-fit parameter for all reflections: 1.067
• Goodness-of-fit parameter for significantly intense reflections: 1.178
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CopperKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No