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Information card for entry 2237645
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| Coordinates | 2237645.cif |
|---|---|
| Structure factors | 2237645.hkl |
| Original IUCr paper | HTML |
| Common name | Diels-Alder Adduct |
|---|---|
| Chemical name | Diethyl 1,8-bis(4-methylphenyl)-11-oxatricyclo[6.2.1.0^2,7^]undeca-2,4,6-triene-9,10-dicarboxylate |
| Formula | C30 H30 O5 |
| Calculated formula | C30 H30 O5 |
| SMILES | CCOC(=O)[C@@H]1[C@H](C(=O)OCC)[C@]2(O[C@]1(c1ccc(cc1)C)c1c2cccc1)c1ccc(cc1)C |
| Title of publication | Diethyl 1,8-bis(4-methylphenyl)-11-oxatricyclo[6.2.1.0^2,7^]undeca-2,4,6-triene-9,10-dicarboxylate |
| Authors of publication | Balakrishnan, B.; Nandakumar, Meganathan; Seshadri, Pandamangalam R.; Mohanakrishnan, Arasambattu K. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 4 |
| Pages of publication | o500 |
| a | 9.8722 ± 0.0003 Å |
| b | 10.7413 ± 0.0003 Å |
| c | 13.3081 ± 0.0003 Å |
| α | 109.319 ± 0.001° |
| β | 105.045 ± 0.001° |
| γ | 90.374 ± 0.001° |
| Cell volume | 1279.46 ± 0.06 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0472 |
| Residual factor for significantly intense reflections | 0.0383 |
| Weighted residual factors for significantly intense reflections | 0.1021 |
| Weighted residual factors for all reflections included in the refinement | 0.1119 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181298 (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 2/23/76. |
2237645.cif 2237645.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. |
2237645.cif 2237645.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. |
2237645.cif 2237645.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237645.cif 2237645.hkl |
| 85385 | 2013-05-07 | cif/ Adding structures of 2237645 via cif-deposit CGI script. |
2237645.cif |
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Users of the data should acknowledge the original authors of the
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