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Information card for entry 4029489
Preview
| Coordinates | 4029489.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C27 H18 N4 |
|---|---|
| Calculated formula | C27 H18 N4 |
| SMILES | n1c2c(c(c(c(c3ccc(cc3)C)c2n2ccccc12)c1ccc(cc1)C)C#N)C#N |
| 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 | 10.454 ± 0.002 Å |
| b | 10.645 ± 0.002 Å |
| c | 10.66 ± 0.002 Å |
| α | 83.442 ± 0.002° |
| β | 64.256 ± 0.002° |
| γ | 85.419 ± 0.002° |
| Cell volume | 1060.9 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0871 |
| Residual factor for significantly intense reflections | 0.0451 |
| Weighted residual factors for significantly intense reflections | 0.0996 |
| Weighted residual factors for all reflections included in the refinement | 0.1231 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.917 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4029489.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4029489.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. |
4029489.cif |
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Users of the data should acknowledge the original authors of the
structural data.