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Information card for entry 7055125
Preview
| Coordinates | 7055125.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C21 H20 N2 O5 |
|---|---|
| Calculated formula | C21 H18 N2 O4 |
| SMILES | O1C2=C(C3(c4c1n[nH]c4C)C(=O)c1c(C3=O)cccc1)C(=O)CC(C2)(C)C |
| Title of publication | Expeditious synthesis of functionalized tricyclic 4-spiro pyrano[2,3-c]pyrazoles in aqueous medium using dodecylbenzenesulphonic acid as a Brønsted acid‒surfactant-combined catalyst |
| Authors of publication | Mukherjee, Prasun; Paul, Sanjay; Das, Asish R. |
| Journal of publication | New J. Chem. |
| Year of publication | 2015 |
| Journal volume | 39 |
| Journal issue | 12 |
| Pages of publication | 9480 |
| a | 11.332 ± 0.002 Å |
| b | 9.1756 ± 0.0016 Å |
| c | 17.706 ± 0.003 Å |
| α | 90° |
| β | 104.54 ± 0.006° |
| γ | 90° |
| Cell volume | 1782.1 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0552 |
| Residual factor for significantly intense reflections | 0.0419 |
| Weighted residual factors for significantly intense reflections | 0.1104 |
| Weighted residual factors for all reflections included in the refinement | 0.1206 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176428 (current) | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
7055125.cif |
| 171303 | 2015-12-09 | cif/ Updating files of 7055124, 7055125, 7055126, 7055127 Original log message: Adding full bibliography for 7055124--7055127.cif. |
7055125.cif |
| 158417 | 2015-09-26 | cif/ Adding structures of 7055124, 7055125, 7055126, 7055127 via cif-deposit CGI script. |
7055125.cif |
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Users of the data should acknowledge the original authors of the
structural data.