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Information card for entry 4118204
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Coordinates | 4118204.cif |
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Original paper (by DOI) | HTML |
Formula | C44 H42 Br N O5 S |
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Calculated formula | C44 H42 Br N O5 S |
Title of publication | Gold-Catalyzed Cycloisomerization of 1,7-Diyne Benzoates to Indeno[1,2-c]azepines and Azabicyclo[4.2.0]octa-1(8),5-dines |
Authors of publication | Weidong Rao; Ming Joo Koh; Prasath Kothandaraman; Philip Wai Hong Chan |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2012 |
Journal volume | 134 |
Pages of publication | 10811 - 10814 |
a | 8.3944 ± 0.0003 Å |
b | 9.6158 ± 0.0005 Å |
c | 12.7663 ± 0.0006 Å |
α | 74.492 ± 0.001° |
β | 71.769 ± 0.002° |
γ | 79.369 ± 0.001° |
Cell volume | 937.38 ± 0.07 Å3 |
Cell temperature | 103 ± 2 K |
Ambient diffraction temperature | 103 ± 2 K |
Number of distinct elements | 6 |
Space group number | 1 |
Hermann-Mauguin space group symbol | P 1 |
Hall space group symbol | P 1 |
Residual factor for all reflections | 0.0574 |
Residual factor for significantly intense reflections | 0.0432 |
Weighted residual factors for significantly intense reflections | 0.1063 |
Weighted residual factors for all reflections included in the refinement | 0.138 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.085 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4118204.html
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structural data.