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Information card for entry 7117769
Preview
Coordinates | 7117769.cif |
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Original paper (by DOI) | HTML |
Formula | C34 H30 Br2 N2 O4 S2 |
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Calculated formula | C34 H30 Br2 N2 O4 S2 |
SMILES | Brc1cc2c(cc1)c1c(CCN1S(=O)(=O)c1ccc(C)cc1)c(c2c1ccc(Br)cc1)CCNS(=O)(=O)c1ccc(C)cc1 |
Title of publication | Rhodium(iii)-catalyzed oxidative bicyclization of 4-arylbut-3-yn-1-amines with internal alkynes through C-H functionalization. |
Authors of publication | Pi, Rui; Zhou, Ming-Bo; Yang, Yuan; Gao, Cai; Song, Ren-Jie; Li, Jin-Heng |
Journal of publication | Chemical communications (Cambridge, England) |
Year of publication | 2015 |
Journal volume | 51 |
Journal issue | 70 |
Pages of publication | 13550 - 13553 |
a | 9.5442 ± 0.0015 Å |
b | 15.093 ± 0.003 Å |
c | 45.323 ± 0.006 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 6528.8 ± 1.9 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 6 |
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 | 0.1465 |
Residual factor for significantly intense reflections | 0.0717 |
Weighted residual factors for significantly intense reflections | 0.1563 |
Weighted residual factors for all reflections included in the refinement | 0.1782 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/7117769.html
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