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Information card for entry 7226558
Preview
| Coordinates | 7226558.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | Methyl 1-(4-(4-chlorobenzoyl)-3-(p-tolyl)isoxazol-5-yl)-9-ethyl-9H-pyrido[3,4-b]indole-3-carboxylate |
|---|---|
| Formula | C32 H24 Cl N3 O4 |
| Calculated formula | C32 H24 Cl N3 O4 |
| SMILES | Clc1ccc(C(=O)c2c(onc2c2ccc(C)cc2)c2nc(C(=O)OC)cc3c2n(c2ccccc32)CC)cc1 |
| Title of publication | Metal-free 1,3-dipolar cycloaddition approach towards the regioselective synthesis of β-carboline and isoxazole based molecular hybrids |
| Authors of publication | Singh, Dharmender; Devi, Nisha; Kumar, Vipin; Malakar, Chandi C.; Mehra, Saloni; Rawal, Ravindra K.; Kaith, B. S.; Singh, Virender |
| Journal of publication | RSC Adv. |
| Year of publication | 2016 |
| Journal volume | 6 |
| Journal issue | 91 |
| Pages of publication | 88066 |
| a | 9.914 ± 0.002 Å |
| b | 12.182 ± 0.003 Å |
| c | 12.358 ± 0.003 Å |
| α | 99.856 ± 0.006° |
| β | 99.466 ± 0.006° |
| γ | 107.794 ± 0.006° |
| Cell volume | 1362.2 ± 0.6 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1684 |
| Residual factor for significantly intense reflections | 0.0715 |
| Weighted residual factors for significantly intense reflections | 0.1846 |
| Weighted residual factors for all reflections included in the refinement | 0.2343 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7226558.cif |
| 186578 | 2016-09-15 | cif/ Adding structures of 7226558 via cif-deposit CGI script. |
7226558.cif |
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Users of the data should acknowledge the original authors of the
structural data.