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Information card for entry 4029495
Preview
Coordinates | 4029495.cif |
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Original paper (by DOI) | HTML |
Formula | C26 H16 N4 |
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Calculated formula | C26 H16 N4 |
SMILES | c1(c(c(c(c2nc3n(c12)cccc3C)C#N)C#N)c1ccccc1)c1ccccc1 |
Title of publication | One-step synthesis of pyrido[1,2-a]benzimidazole derivatives by a novel multicomponent reaction of chloroacetonitrile, malononitrile, aromatic aldehyde, and pyridine. |
Authors of publication | Yan, Chao Guo; Wang, Qi Fang; Song, Xiao Kai; Sun, Jing |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2009 |
Journal volume | 74 |
Journal issue | 2 |
Pages of publication | 710 - 718 |
a | 10.9503 ± 0.0019 Å |
b | 6.7085 ± 0.0012 Å |
c | 27.21 ± 0.005 Å |
α | 90° |
β | 95.326 ± 0.002° |
γ | 90° |
Cell volume | 1990.2 ± 0.6 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 3 |
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 | 0.1085 |
Residual factor for significantly intense reflections | 0.0487 |
Weighted residual factors for significantly intense reflections | 0.1127 |
Weighted residual factors for all reflections included in the refinement | 0.1384 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.973 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
176432 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4029495.cif |
114791 | 2014-05-29 | cif/ Adding structures of 4029486, 4029487, 4029488, 4029489, 4029490, 4029491, 4029492, 4029493, 4029494, 4029495, 4029496, 4029497, 4029498, 4029499 via cif-deposit CGI script. |
4029495.cif |
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Users of the data should acknowledge the original authors of the
structural data.