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Information card for entry 7102987
Preview
Coordinates | 7102987.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C14 H11 Br N2 O2 |
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Calculated formula | C14 H11 Br N2 O2 |
SMILES | c1(ccccc1[C@H]1[C@H](C(=O)OCC)C1(C#N)C#N)Br.c1(ccccc1[C@@H]1[C@@H](C(=O)OCC)C1(C#N)C#N)Br |
Title of publication | One-step synthesis of polysubstituted benzene derivatives by multi-component cyclization of alpha-bromoacetate, malononitrile and aromatic aldehydes. |
Authors of publication | Yan, Chao Guo; Song, Xiao Kai; Wang, Qi Fang; Sun, Jing; Siemeling, Ulrich; Bruhn, Clemens |
Journal of publication | Chemical communications (Cambridge, England) |
Year of publication | 2008 |
Journal issue | 12 |
Pages of publication | 1440 - 1442 |
a | 7.0199 ± 0.0007 Å |
b | 8.0123 ± 0.0005 Å |
c | 24.381 ± 0.002 Å |
α | 90° |
β | 95.198 ± 0.008° |
γ | 90° |
Cell volume | 1365.7 ± 0.2 Å3 |
Cell temperature | 133 ± 2 K |
Ambient diffraction temperature | 133 ± 2 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0506 |
Residual factor for significantly intense reflections | 0.0415 |
Weighted residual factors for significantly intense reflections | 0.1061 |
Weighted residual factors for all reflections included in the refinement | 0.1085 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.947 |
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/7102987.html
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