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Information card for entry 7240682
Preview
| Coordinates | 7240682.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C33 H33 Cl N2 O4 |
|---|---|
| Calculated formula | C33 H33 Cl N2 O4 |
| SMILES | Clc1ccc(cc1)C1(CC1)C(=O)N(c1c(C)cccc1C)C(=O)C1Oc2c(C(=O)/C1=C\NC(C)(C)C)cccc2 |
| Title of publication | An acid-catalyzed 1,4-addition isocyanide-based multicomponent reaction in neat water |
| Authors of publication | Lei, Jie; Li, Yong; Xu, Jia; Tang, Dian-Yong; Shao, Jing-Wei; Li, Hong-yu; Chen, Zhong-Zhu; Xu, Zhi-Gang |
| Journal of publication | Green Chemistry |
| Year of publication | 2020 |
| Journal volume | 22 |
| Journal issue | 12 |
| Pages of publication | 3716 - 3720 |
| a | 10.3143 ± 0.0011 Å |
| b | 13.9869 ± 0.0012 Å |
| c | 20.0442 ± 0.0009 Å |
| α | 90° |
| β | 99.155 ± 0.018° |
| γ | 90° |
| Cell volume | 2854.8 ± 0.4 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296.15 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1463 |
| Residual factor for significantly intense reflections | 0.0607 |
| Weighted residual factors for significantly intense reflections | 0.1123 |
| Weighted residual factors for all reflections included in the refinement | 0.1398 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.1102 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301870 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure. |
7240682.cif |
| 257625 | 2020-10-06 | cif/ Updating files of 7240682 Original log message: Adding full bibliography for 7240682.cif. |
7240682.cif |
| 253928 | 2020-07-06 | cif/ Updating files of 7240682 Original log message: Adding full bibliography for 7240682.cif. |
7240682.cif |
| 253121 | 2020-06-12 | cif/ Adding structures of 7240682 via cif-deposit CGI script. |
7240682.cif |
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