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Information card for entry 7112571
Preview
| Coordinates | 7112571.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 2,2,8,-Trimethyl-2a,3,10c,12,13,14-hexahydro-2H-1,4,10-trioxa-dibenzo[c.g] phenanthrene-7,11-dione |
|---|---|
| Formula | C22 H22 O5 |
| Calculated formula | C22 H22 O5 |
| SMILES | c1(=O)c2ccc3c([C@H]4[C@@H](CO3)C(C)(C)OC3=C4C(=O)CCC3)c2occ1C.c1(=O)c2ccc3c([C@@H]4[C@H](CO3)C(C)(C)OC3=C4C(=O)CCC3)c2occ1C |
| Title of publication | Synthesis of new chromeno-annulated cis-fused pyrano[3,4-c]pyran derivatives via domino Knoevenagel–hetero-Diels–Alder reactions and their biological evaluation towards antiproliferative activity |
| Authors of publication | Venkatesham, A.; Rao, R. Srinivasa; Nagaiah, K.; Yadav, J. S.; RoopaJones, G.; Basha, S. J.; Sridhar, B.; Addlagatta, A. |
| Journal of publication | MedChemComm |
| Year of publication | 2012 |
| Journal volume | 3 |
| Journal issue | 6 |
| Pages of publication | 652 |
| a | 15.4539 ± 0.0011 Å |
| b | 7.4613 ± 0.0005 Å |
| c | 16.2148 ± 0.0011 Å |
| α | 90° |
| β | 106.214 ± 0.001° |
| γ | 90° |
| Cell volume | 1795.3 ± 0.2 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0491 |
| Residual factor for significantly intense reflections | 0.0462 |
| Weighted residual factors for significantly intense reflections | 0.1298 |
| Weighted residual factors for all reflections included in the refinement | 0.1329 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7112571.cif |
| 180239 | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/25. |
7112571.cif |
| 111088 | 2014-04-20 | cif/ Adding structures of 7112570, 7112571 via cif-deposit CGI script. |
7112571.cif |
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