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Information card for entry 4026884
Preview
| Coordinates | 4026884.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H11 Br N2 O3 |
|---|---|
| Calculated formula | C19 H11 Br N2 O3 |
| SMILES | Brc1cc(ccc1)C1C(=C(N)Oc2c1c(=O)oc1c2cccc1)C#N |
| Title of publication | One-Pot Enantioselective Synthesis of Functionalized Pyranocoumarins and 2-Amino-4H-chromenes: Discovery of a Type of Potent Antibacterial Agent |
| Authors of publication | Gen Zhang; Yaohu Zhang; Jiexi Yan; Ru Chen; Shoulei Wang; Yunxia Ma; Rui Wang |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2012 |
| Journal volume | 77 |
| Pages of publication | 878 - 888 |
| a | 8.009 ± 0.014 Å |
| b | 11.045 ± 0.019 Å |
| c | 11.59 ± 0.02 Å |
| α | 113.247 ± 0.018° |
| β | 105.854 ± 0.018° |
| γ | 97.89 ± 0.018° |
| Cell volume | 871 ± 3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0953 |
| Residual factor for significantly intense reflections | 0.0459 |
| Weighted residual factors for significantly intense reflections | 0.0921 |
| Weighted residual factors for all reflections included in the refinement | 0.1079 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4026884.cif |
| 178447 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/68. |
4026884.cif |
| 80942 | 2013-04-11 | cif/ Adding structures of 4026884 via cif-deposit CGI script. |
4026884.cif |
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Users of the data should acknowledge the original authors of the
structural data.