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Information card for entry 2238193
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| Coordinates | 2238193.cif |
|---|---|
| Structure factors | 2238193.hkl |
| Original IUCr paper | HTML |
| Chemical name | Methyl 11,14,16-triphenyl-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 | C33 H26 N2 O4 |
| Calculated formula | C33 H26 N2 O4 |
| SMILES | c1(ccccc1)n1c2c([C@@H]3[C@@]([C@@H](c4ccccc4)O2)(C(=O)OC)COc2ccccc32)c(c2ccccc2)n1.c1(ccccc1)n1c2c([C@H]3[C@]([C@H](c4ccccc4)O2)(C(=O)OC)COc2ccccc32)c(c2ccccc2)n1 |
| Title of publication | Methyl 11,14,16-triphenyl-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 | Kanchanadevi, J.; Anbalagan, G.; Kannan, D.; Gunasekaran, B.; Manivannan, V.; Bakthadoss, N. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 7 |
| Pages of publication | o1035 |
| a | 11.916 ± 0.005 Å |
| b | 10.876 ± 0.005 Å |
| c | 21.153 ± 0.005 Å |
| α | 90° |
| β | 105.797 ± 0.005° |
| γ | 90° |
| Cell volume | 2637.9 ± 1.8 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 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 | 0.0624 |
| Residual factor for significantly intense reflections | 0.0401 |
| Weighted residual factors for significantly intense reflections | 0.1117 |
| Weighted residual factors for all reflections included in the refinement | 0.1288 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181303 (current) | 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 2/23/81. |
2238193.cif 2238193.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. |
2238193.cif 2238193.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2238193.cif 2238193.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2238193.cif 2238193.hkl |
| 87440 | 2013-08-27 | cif/ Adding structures of 2238193 via cif-deposit CGI script. |
2238193.cif |
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Users of the data should acknowledge the original authors of the
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