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Information card for entry 2237646
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| Coordinates | 2237646.cif |
|---|---|
| Structure factors | 2237646.hkl |
| Original IUCr paper | HTML |
| Chemical name | Dimethyl 1-(4-methylphenyl)-8-(thiophen-2-yl)-11-oxatricyclo[6.2.1.0^2,7^]undeca-2,4,6,9-tetraene-9,10-dicarboxylate |
|---|---|
| Formula | C25 H20 O5 S |
| Calculated formula | C24.991 H19.991 O5 S0.997 |
| SMILES | COC(=O)C1=C(C(=O)OC)[C@@]2(O[C@@]1(c1ccc(cc1)C)c1c2cccc1)c1cccs1.COC(=O)C1=C(C(=O)OC)[C@]2(O[C@]1(c1ccc(cc1)C)c1c2cccc1)c1cccs1 |
| Title of publication | Dimethyl 1-(4-methylphenyl)-8-(thiophen-2-yl)-11-oxatricyclo[6.2.1.0^2,7^]undeca-2,4,6,9-tetraene-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 | o498 - o499 |
| a | 7.5966 ± 0.0015 Å |
| b | 10.877 ± 0.002 Å |
| c | 13.515 ± 0.003 Å |
| α | 91.339 ± 0.005° |
| β | 93.456 ± 0.004° |
| γ | 100.129 ± 0.005° |
| Cell volume | 1096.7 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0572 |
| Residual factor for significantly intense reflections | 0.0413 |
| Weighted residual factors for significantly intense reflections | 0.1161 |
| Weighted residual factors for all reflections included in the refinement | 0.129 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| 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. |
2237646.cif 2237646.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. |
2237646.cif 2237646.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. |
2237646.cif 2237646.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237646.cif 2237646.hkl |
| 85386 | 2013-05-07 | cif/ Adding structures of 2237646 via cif-deposit CGI script. |
2237646.cif |
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Users of the data should acknowledge the original authors of the
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