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Information card for entry 4515473
Preview
Coordinates | 4515473.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C20 H23 N O2 |
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Calculated formula | C20 H23 N O2 |
SMILES | O=C1C(=C([C@]2(C(=N[C@@](O)(C2)C)C)C1)C1CC1)c1ccc(cc1)C.O=C1C(=C([C@@]2(C(=N[C@](O)(C2)C)C)C1)C1CC1)c1ccc(cc1)C |
Title of publication | Merging π-Acid and Pd Catalysis: Dearomatizing Spirocyclization/Cross-Coupling Cascade Reactions of Alkyne-Tethered Aromatics |
Authors of publication | Ho, Hon Eong; Stephens, Thomas C.; Payne, Thomas J.; O’Brien, Peter; Taylor, Richard J. K.; Unsworth, William P. |
Journal of publication | ACS Catalysis |
Year of publication | 2018 |
Journal volume | 9 |
Journal issue | 1 |
Pages of publication | 504 |
a | 13.76 ± 0.0003 Å |
b | 7.1297 ± 0.0002 Å |
c | 34.2631 ± 0.0007 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 3361.37 ± 0.14 Å3 |
Cell temperature | 110 ± 0.14 K |
Ambient diffraction temperature | 110 ± 0.14 K |
Number of distinct elements | 4 |
Space group number | 61 |
Hermann-Mauguin space group symbol | P b c a |
Hall space group symbol | -P 2ac 2ab |
Residual factor for all reflections | 0.0592 |
Residual factor for significantly intense reflections | 0.0479 |
Weighted residual factors for significantly intense reflections | 0.1173 |
Weighted residual factors for all reflections included in the refinement | 0.1251 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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