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Information card for entry 2237301
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| Coordinates | 2237301.cif |
|---|---|
| Structure factors | 2237301.hkl |
| Original IUCr paper | HTML |
| Chemical name | (1<i>SR</i>,3<i>RS</i>,3a<i>SR</i>,6a<i>RS</i>)-Methyl 5-methyl-4,6-dioxo-3-[2-(trifluoromethyl)phenyl]octahydropyrrolo[3,4- <i>c</i>]pyrrole-1-carboxylate |
|---|---|
| Formula | C16 H15 F3 N2 O4 |
| Calculated formula | C16 H15 F3 N2 O4 |
| SMILES | N1[C@@H]([C@@H]2C(=O)N(C(=O)[C@@H]2[C@@H]1c1ccccc1C(F)(F)F)C)C(=O)OC.N1[C@H]([C@H]2C(=O)N(C(=O)[C@H]2[C@H]1c1ccccc1C(F)(F)F)C)C(=O)OC |
| Title of publication | (1<i>SR</i>,3<i>RS</i>,3a<i>SR</i>,6a<i>RS</i>)-Methyl 5-methyl-4,6-dioxo-3-[2-(trifluoromethyl)phenyl]octahydropyrrolo[3,4-<i>c</i>]pyrrole-1-carboxylate |
| Authors of publication | Kudryavtsev, Konstantin V.; Ivantcova, Polina M.; Churakov, Andrei V. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 2 |
| Pages of publication | o161 - o162 |
| a | 11.6168 ± 0.0004 Å |
| b | 12.7385 ± 0.0005 Å |
| c | 21.2429 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3143.5 ± 0.2 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0522 |
| Residual factor for significantly intense reflections | 0.0412 |
| Weighted residual factors for significantly intense reflections | 0.1074 |
| Weighted residual factors for all reflections included in the refinement | 0.1153 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181295 (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 2/23/73. |
2237301.cif 2237301.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. |
2237301.cif 2237301.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. | 2237301.cif 2237301.hkl |
| 75609 | 2013-03-10 | hkl/ (saulius@koala.ibt.lt) Adding newly assigned range 2 Fobs files. |
2237301.cif 2237301.hkl |
| 75307 | 2013-03-09 | cif/ Adding structures of 2237301 via cif-deposit CGI script. |
2237301.cif |
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Users of the data should acknowledge the original authors of the
structural data.