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Information card for entry 1518996
Preview
| Coordinates | 1518996.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H20 N2 O3 |
|---|---|
| Calculated formula | C20 H20 N2 O3 |
| SMILES | O1c2n(nc(c3ccccc3)c2[C@@H](CC1=O)c1occc1)C(C)(C)C |
| Title of publication | Enantioselective Synthesis of Functionalized Pyrazoles by NHC-Catalyzed Reaction of Pyrazolones with α,β-Unsaturated Aldehydes. |
| Authors of publication | Yetra, Santhivardhana Reddy; Mondal, Santigopal; Suresh, Eringathodi; Biju, Akkattu T. |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 6 |
| Pages of publication | 1417 - 1420 |
| a | 9.8991 ± 0.0011 Å |
| b | 10.1513 ± 0.0011 Å |
| c | 17.5003 ± 0.0019 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1758.6 ± 0.3 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0683 |
| Residual factor for significantly intense reflections | 0.0612 |
| Weighted residual factors for significantly intense reflections | 0.1235 |
| Weighted residual factors for all reflections included in the refinement | 0.1261 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.21 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1518996.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1518996.cif |
| 134716 | 2015-04-04 | cif/ Adding structures of 1518996 via cif-deposit CGI script. |
1518996.cif |
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Users of the data should acknowledge the original authors of the
structural data.