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Information card for entry 2239882
Preview
| Coordinates | 2239882.cif |
|---|---|
| Structure factors | 2239882.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Methyl 6-methoxy-11-(4-methoxyphenyl)-16-methyl-14-phenyl-8,12-dioxa-14,15-diazatetracyclo[8.7.0.0^2,7^.0^13,17^]heptadeca-2(7),3,5,13(17),15-pentaene-10-carboxylate |
|---|---|
| Formula | C30 H28 N2 O6 |
| Calculated formula | C30 H28 N2 O6 |
| SMILES | c12c(C)nn(c1O[C@H]([C@]1(COc3c(cccc3[C@@H]21)OC)C(=O)OC)c1ccc(cc1)OC)c1ccccc1.c12c(C)nn(c1O[C@@H]([C@@]1(COc3c(cccc3[C@H]21)OC)C(=O)OC)c1ccc(cc1)OC)c1ccccc1 |
| Title of publication | Crystal structure of methyl 6-methoxy-11-(4-methoxyphenyl)-16-methyl-14-phenyl-8,12-dioxa-14,15-diazatetracyclo[8.7.0.0^2,7^.0^13,17^]heptadeca-2(7),3,5,13(17),15-pentaene-10-carboxylate |
| Authors of publication | Vinayagam, V.; Bakthadoss, M.; Murugavel, S.; Manikandan, N. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 9 |
| Pages of publication | 127 - 129 |
| a | 12.9549 ± 0.0005 Å |
| b | 14.528 ± 0.0005 Å |
| c | 13.8522 ± 0.0004 Å |
| α | 90° |
| β | 100.433 ± 0.002° |
| γ | 90° |
| Cell volume | 2564 ± 0.15 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/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0518 |
| Residual factor for significantly intense reflections | 0.0368 |
| Weighted residual factors for significantly intense reflections | 0.0889 |
| Weighted residual factors for all reflections included in the refinement | 0.0983 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2239882.cif 2239882.hkl |
| 181898 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/98. |
2239882.cif 2239882.hkl |
| 181317 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/98. |
2239882.cif 2239882.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2239882.cif 2239882.hkl |
| 121864 | 2014-08-10 | cif/ hkl/ Adding structures of 2239882 via cif-deposit CGI script. |
2239882.cif 2239882.hkl |
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