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Information card for entry 1551709
Preview
| Coordinates | 1551709.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H12 O3 |
|---|---|
| Calculated formula | C15 H12 O3 |
| SMILES | c1cccc2ccc3oc(cc3c12)C(=O)OCC |
| Title of publication | Synthesis and Structural Studies of Ethylnaphtho[2,1-b]furan-2-carboxylate |
| Authors of publication | SHRUTHI, E.; KUMAR, S. Madan; KUSUMA, K.; MANJUNATH, H. R.; VAIDYA, V. P.; SRIDHAR, M. A.; LOKANATH, N. K. |
| Journal of publication | X-ray Structure Analysis Online |
| Year of publication | 2012 |
| Journal volume | 28 |
| Pages of publication | 23 |
| a | 13.112 ± 0.004 Å |
| b | 5.91 ± 0.001 Å |
| c | 18.657 ± 0.005 Å |
| α | 90° |
| β | 123.785 ± 0.006° |
| γ | 90° |
| Cell volume | 1201.6 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.11 |
| Residual factor for significantly intense reflections | 0.0929 |
| Weighted residual factors for significantly intense reflections | 0.2803 |
| Weighted residual factors for all reflections included in the refinement | 0.3228 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.316 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1551709.cif |
| 216321 | 2019-06-20 | cif/ Adding structures of 1551709 via cif-deposit CGI script. |
1551709.cif |
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Users of the data should acknowledge the original authors of the
structural data.