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Information card for entry 7039483
Preview
Coordinates | 7039483.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C19 H26 O3 |
---|---|
Calculated formula | C19 H26 O3 |
SMILES | O([C@@H]1[C@H](c2ccccc2)[C@@H](C(=O)OC)[C@H]2[C@@H]1CCCCC2)C.O([C@H]1[C@@H](c2ccccc2)[C@H](C(=O)OC)[C@@H]2[C@H]1CCCCC2)C |
Title of publication | Higher-order cyclization reactions of alkenyl Fischer carbene complexes: a new selective all-carbon [8 + 2] cyclization with 8-methoxyheptafulvene and computational mechanistic analysis. |
Authors of publication | García-Rodríguez, Jaime; González, Jairo; Santamaría, Javier; Suárez-Sobrino, Ángel L; Rodríguez, Miguel A |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2016 |
Journal volume | 45 |
Journal issue | 28 |
Pages of publication | 11353 - 11361 |
a | 8.9457 ± 0.0004 Å |
b | 9.2864 ± 0.0005 Å |
c | 11.7075 ± 0.0005 Å |
α | 100.602 ± 0.004° |
β | 98.957 ± 0.004° |
γ | 115.369 ± 0.005° |
Cell volume | 833.13 ± 0.08 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 3 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0422 |
Residual factor for significantly intense reflections | 0.0402 |
Weighted residual factors for significantly intense reflections | 0.1036 |
Weighted residual factors for all reflections included in the refinement | 0.1104 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.073 |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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