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Information card for entry 4513622
Preview
| Coordinates | 4513622.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C37 H39 N5 O8 |
|---|---|
| Calculated formula | C37 H39 N5 O8 |
| SMILES | COC(=O)c1cc2c(cc1)N(C(c1c3c(c(c4ccccc4)n21)C(=O)N(C(=O)N3C)C)c1ccc(cc1)N(=O)=O)CC(C)C.CCOC(=O)C |
| Title of publication | Skeletally Diverse Synthesis of Innovative [2,1-c]-1,4-Oxazepine and [1,4]-Quinoxaline Systems. |
| Authors of publication | Lee, Chia-Hsin; Wu, Wen-Chun; Dangate, Prasad S.; Shen, Li-Ching; Chung, Wen-Sheng; Sun, Chung-Ming |
| Journal of publication | ACS combinatorial science |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 10 |
| Pages of publication | 623 - 630 |
| a | 8.1145 ± 0.0012 Å |
| b | 14.457 ± 0.002 Å |
| c | 15.454 ± 0.003 Å |
| α | 69.4 ± 0.004° |
| β | 79.555 ± 0.004° |
| γ | 83.787 ± 0.004° |
| Cell volume | 1666.9 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.1073 |
| Residual factor for significantly intense reflections | 0.0605 |
| Weighted residual factors for significantly intense reflections | 0.1174 |
| Weighted residual factors for all reflections included in the refinement | 0.1356 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| 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. |
4513622.cif |
| 170032 | 2015-11-06 | cif/ Updating files of 4513621, 4513622 Original log message: Adding full bibliography for 4513621--4513622.cif. |
4513622.cif |
| 157202 | 2015-09-18 | cif/ Adding structures of 4513622 via cif-deposit CGI script. |
4513622.cif |
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Users of the data should acknowledge the original authors of the
structural data.