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Information card for entry 4029491
Preview
| Coordinates | 4029491.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25 H12 Cl2 N4 |
|---|---|
| Calculated formula | C25 H12 Cl2 N4 |
| SMILES | Clc1ccc(c2c(c(C#N)c3nc4n(c3c2c2ccc(Cl)cc2)cccc4)C#N)cc1 |
| 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 | 10.643 ± 0.009 Å |
| b | 12.128 ± 0.01 Å |
| c | 16.121 ± 0.014 Å |
| α | 88.717 ± 0.011° |
| β | 82.26 ± 0.011° |
| γ | 79.692 ± 0.011° |
| Cell volume | 2029 ± 3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.2352 |
| Residual factor for significantly intense reflections | 0.1438 |
| Weighted residual factors for significantly intense reflections | 0.3475 |
| Weighted residual factors for all reflections included in the refinement | 0.4022 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.115 |
| 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. |
4029491.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4029491.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. |
4029491.cif |
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Users of the data should acknowledge the original authors of the
structural data.