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Information card for entry 4513733
Preview
| Coordinates | 4513733.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C29 H21 N3 O2 |
|---|---|
| Calculated formula | C29 H21 N3 O2 |
| SMILES | n12c([nH]c3c1cccc3)c(N(C(=O)c1ccccc1)Cc1ccccc1)c1c(c2=O)cccc1 |
| Title of publication | An Efficient and Facile Method for the Synthesis of Benzimidazoisoquinoline Derivatives via a Multicomponent Reaction. |
| Authors of publication | Liao, Wen-Li; Li, Shi-Qiang; Wang, Jun; Zhang, Zhi-Yu; Yang, Zhi-Wei; Xu, Di; Xu, Chuan; Lan, Hai-Tao; Chen, Zhong-Zhu; Xu, Zhi-Gang |
| Journal of publication | ACS combinatorial science |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 1 |
| Pages of publication | 65 - 69 |
| a | 10.1264 ± 0.0007 Å |
| b | 11.3087 ± 0.0007 Å |
| c | 11.5564 ± 0.0011 Å |
| α | 67.874 ± 0.007° |
| β | 65.23 ± 0.008° |
| γ | 83.135 ± 0.005° |
| Cell volume | 1112 ± 0.18 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293.15 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 | 0.0839 |
| Residual factor for significantly intense reflections | 0.0446 |
| Weighted residual factors for significantly intense reflections | 0.0822 |
| Weighted residual factors for all reflections included in the refinement | 0.0981 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.983 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4513733.cif |
| 175766 | 2016-02-04 | cif/ Updating files of 4513733 Original log message: Adding full bibliography for 4513733.cif. |
4513733.cif |
| 171610 | 2015-12-19 | cif/ Adding structures of 4513733 via cif-deposit CGI script. |
4513733.cif |
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Users of the data should acknowledge the original authors of the
structural data.