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Information card for entry 7117669
Preview
| Coordinates | 7117669.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H11 N O2 |
|---|---|
| Calculated formula | C12 H11 N O2 |
| SMILES | c1(ccccc1)c1c[nH]c(c1)C(=O)OC |
| Title of publication | Nano-copper catalysed highly regioselective synthesis of 2,4-disubstituted pyrroles from terminal alkynes and isocyanides |
| Authors of publication | Dipak Kumar Tiwari; Jaya Pogula; B. Sridhar; Dharmendra Kumar Tiwari; Pravin R. Likhar |
| Journal of publication | Chem.Commun. |
| Year of publication | 2015 |
| Journal volume | 51 |
| Pages of publication | 13646 |
| a | 7.7718 ± 0.0008 Å |
| b | 5.5207 ± 0.0005 Å |
| c | 11.7443 ± 0.0011 Å |
| α | 90° |
| β | 91.969 ± 0.002° |
| γ | 90° |
| Cell volume | 503.6 ± 0.08 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0316 |
| Residual factor for significantly intense reflections | 0.031 |
| Weighted residual factors for significantly intense reflections | 0.0846 |
| Weighted residual factors for all reflections included in the refinement | 0.0854 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.081 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7117669.cif |
| 153767 | 2015-08-28 | cif/ Adding structures of 7117669 via cif-deposit CGI script. |
7117669.cif |
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Users of the data should acknowledge the original authors of the
structural data.