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Information card for entry 4037606
Preview
| Coordinates | 4037606.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Keto Indolo quinoxaline (common name) |
|---|---|
| Chemical name | 1. [1,3]dioxolo[4',5':5,6]indolo[1,2-a]quinoxalin-6-yl (4-(tert-butyl)phenyl)methanone (IUPAC name) |
| Formula | C27 H22 N2 O3 |
| Calculated formula | C27 H22 N2 O3 |
| SMILES | O1COc2c1cc1n3c4ccccc4nc(c3cc1c2)C(=O)c1ccc(cc1)C(C)(C)C |
| Title of publication | Diversity-oriented synthesis of ketoindoloquinoxalines and indolotriazoloquinoxalines from 1-(2-nitroaryl)-2-alkynylindoles. |
| Authors of publication | Samala, Srinivas; Arigela, Rajesh K.; Kant, Ruchir; Kundu, Bijoy |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2014 |
| Journal volume | 79 |
| Journal issue | 6 |
| Pages of publication | 2491 - 2500 |
| a | 7.064 ± 0.003 Å |
| b | 12.199 ± 0.005 Å |
| c | 13.628 ± 0.005 Å |
| α | 71.951 ± 0.016° |
| β | 77.552 ± 0.019° |
| γ | 80.597 ± 0.018° |
| Cell volume | 1084.4 ± 0.8 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0904 |
| Residual factor for significantly intense reflections | 0.065 |
| Weighted residual factors for significantly intense reflections | 0.1892 |
| Weighted residual factors for all reflections included in the refinement | 0.2097 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4037606.cif |
| 243445 | 2019-11-26 | cif/ Adding structures of 4037606 via cif-deposit CGI script. |
4037606.cif |
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Users of the data should acknowledge the original authors of the
structural data.