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Information card for entry 7153862
Preview
| Coordinates | 7153862.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C31 H25 N O S |
|---|---|
| Calculated formula | C31 H25 N O S |
| SMILES | S(c1n(c2ccccc2)cc(c2ccc(cc2)C)c1C(=O)c1ccc(c2ccccc2)cc1)C |
| Title of publication | In(OTf)3-catalysed one-pot versatile pyrrole synthesis through domino annulation of α-oxoketene-N,S-acetals with nitroolefins. |
| Authors of publication | Srivastava, Abhijeet; Shukla, Gaurav; Nagaraju, Anugula; Verma, Girijesh Kumar; Raghuvanshi, Keshav; Jones, Raymond C. F.; Singh, Maya Shankar |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2014 |
| Journal volume | 12 |
| Journal issue | 29 |
| Pages of publication | 5484 - 5491 |
| a | 30.216 ± 0.002 Å |
| b | 5.9581 ± 0.0004 Å |
| c | 26.7531 ± 0.0016 Å |
| α | 90° |
| β | 92.479 ± 0.005° |
| γ | 90° |
| Cell volume | 4811.9 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0829 |
| Residual factor for significantly intense reflections | 0.05 |
| Weighted residual factors for significantly intense reflections | 0.102 |
| Weighted residual factors for all reflections included in the refinement | 0.1199 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7153862.cif |
| 180324 | 2016-03-26 | cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/38. |
7153862.cif |
| 119512 | 2014-07-07 | cif/ Updating files of 7153861, 7153862 Original log message: Adding full bibliography for 7153861--7153862.cif. |
7153862.cif |
| 115583 | 2014-06-04 | cif/ Adding structures of 7153861, 7153862 via cif-deposit CGI script. |
7153862.cif |
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Users of the data should acknowledge the original authors of the
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