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Information card for entry 7153026
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| Coordinates | 7153026.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Annulated Coumarin |
|---|---|
| Chemical name | 5,6-dihydro-4H-benzo[f]naptho[2,1-c]chromen-4-one |
| Formula | C21 H14 O2 |
| Calculated formula | C21 H14 O2 |
| SMILES | c1cccc2ccc3c(C4=C(C(=O)O3)CCc3ccccc43)c12 |
| Title of publication | Diversity-oriented general protocol for the synthesis of privileged oxygen scaffolds: pyrones, coumarins, benzocoumarins and naphthocoumarins. |
| Authors of publication | Goel, Atul; Taneja, Gaurav; Raghuvanshi, Ashutosh; Kant, Ruchir; Maulik, Prakas R. |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2013 |
| Journal volume | 11 |
| Journal issue | 32 |
| Pages of publication | 5239 - 5253 |
| a | 15.05 ± 0.005 Å |
| b | 8.96 ± 0.003 Å |
| c | 21.187 ± 0.007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2857 ± 1.6 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.106 |
| Residual factor for significantly intense reflections | 0.063 |
| Weighted residual factors for significantly intense reflections | 0.1501 |
| Weighted residual factors for all reflections included in the refinement | 0.204 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.083 |
| 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. |
7153026.cif |
| 180316 | 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 7/15/30. |
7153026.cif |
| 87732 | 2013-08-27 | cif/ Adding structures of 7153026, 7153027 via cif-deposit CGI script. |
7153026.cif |
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Users of the data should acknowledge the original authors of the
structural data.