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Information card for entry 4027894
Preview
Coordinates | 4027894.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C13 H11 Br F N O2 |
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Calculated formula | C13 H11 Br F N O2 |
SMILES | [nH]1c(cc(c1)C(=O)OCC)c1cc(c(cc1)F)Br |
Title of publication | Development of a Gold-Multifaceted Catalysis Approach to the Synthesis of Highly Substituted Pyrroles: Mechanistic Insights via Huisgen Cycloaddition Studies |
Authors of publication | Simbarashe Ngwerume; William Lewis; Jason E. Camp |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2013 |
Journal volume | 78 |
Pages of publication | 920 - 934 |
a | 12.283 ± 0.0016 Å |
b | 12.1019 ± 0.0012 Å |
c | 8.4929 ± 0.001 Å |
α | 90° |
β | 104.21 ± 0.013° |
γ | 90° |
Cell volume | 1223.8 ± 0.3 Å3 |
Cell temperature | 90 ± 2 K |
Ambient diffraction temperature | 90 ± 2 K |
Number of distinct elements | 6 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.039 |
Residual factor for significantly intense reflections | 0.0324 |
Weighted residual factors for significantly intense reflections | 0.0802 |
Weighted residual factors for all reflections included in the refinement | 0.0845 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/4027894.html
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