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Information card for entry 2006576
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Coordinates | 2006576.cif |
---|---|
Original IUCr paper | HTML |
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. |
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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 Å3 |
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 |
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