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Information card for entry 2237104
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| Coordinates | 2237104.cif |
|---|---|
| Structure factors | 2237104.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>rac</i>-Ethyl 2-hydroxy-2,7,7-trimethyl-4-(4-nitrophenyl)-5-oxo-3,4,5,6,7,8-hexahydro- 2<i>H</i>-chromene-3-carboxylate |
|---|---|
| Formula | C21 H25 N O7 |
| Calculated formula | C21 H25 N O7 |
| SMILES | O1[C@@](O)([C@H]([C@@H](C2=C1CC(CC2=O)(C)C)c1ccc(N(=O)=O)cc1)C(=O)OCC)C.O1[C@](O)([C@@H]([C@H](C2=C1CC(CC2=O)(C)C)c1ccc(N(=O)=O)cc1)C(=O)OCC)C |
| Title of publication | <i>rac</i>-Ethyl 2-hydroxy-2,7,7-trimethyl-4-(4-nitrophenyl)-5-oxo-3,4,5,6,7,8-hexahydro-2<i>H</i>-chromene-3-carboxylate |
| Authors of publication | Maharramov, Abel M.; Ismiev, Arif I.; Rashidov, Bahruz A.; Askerov, Rizvan K.; Potekhin, Konstantin A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 1 |
| Pages of publication | o99 |
| a | 10.4163 ± 0.0008 Å |
| b | 24.2608 ± 0.0018 Å |
| c | 8.0796 ± 0.0006 Å |
| α | 90° |
| β | 96.437 ± 0.002° |
| γ | 90° |
| Cell volume | 2028.9 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0576 |
| Residual factor for significantly intense reflections | 0.0441 |
| Weighted residual factors for significantly intense reflections | 0.109 |
| Weighted residual factors for all reflections included in the refinement | 0.1184 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181293 (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 2/23/71. |
2237104.cif 2237104.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. |
2237104.cif 2237104.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2237104.cif 2237104.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2237104.cif 2237104.hkl |
| 75609 | 2013-03-10 | hkl/ (saulius@koala.ibt.lt) Adding newly assigned range 2 Fobs files. |
2237104.cif 2237104.hkl |
| 73312 | 2013-02-20 | cif/ Adding structures of 2237104 via cif-deposit CGI script. |
2237104.cif |
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Users of the data should acknowledge the original authors of the
structural data.