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Information card for entry 2228212
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| Coordinates | 2228212.cif |
|---|---|
| Structure factors | 2228212.hkl |
| Original IUCr paper | HTML |
| Chemical name | Diethyl 2-amino-5-[(<i>E</i>)-(1-methyl-1<i>H</i>-pyrrol-2-yl)methylideneamino]thiophene-3,4-dicarboxylate |
|---|---|
| Formula | C16 H19 N3 O4 S |
| Calculated formula | C16 H19 N3 O4 S |
| SMILES | CCOC(=O)c1c(/N=C/c2cccn2C)sc(c1C(=O)OCC)N |
| Title of publication | Diethyl 2-amino-5-[(<i>E</i>)-(1-methyl-1<i>H</i>-pyrrol-2-yl)methylideneamino]thiophene-3,4-dicarboxylate |
| Authors of publication | Dufresne, Stéphane; Skene, W. G. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 12 |
| Pages of publication | o3221 |
| a | 8.8212 ± 0.0018 Å |
| b | 9.0799 ± 0.0018 Å |
| c | 21.793 ± 0.004 Å |
| α | 90° |
| β | 97.5 ± 0.03° |
| γ | 90° |
| Cell volume | 1730.6 ± 0.6 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0447 |
| Residual factor for significantly intense reflections | 0.042 |
| Weighted residual factors for significantly intense reflections | 0.1132 |
| Weighted residual factors for all reflections included in the refinement | 0.1156 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181203 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/82. |
2228212.cif 2228212.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2228212.cif 2228212.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2228212.cif 2228212.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228212.cif 2228212.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. | 2228212.cif 2228212.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228212.cif 2228212.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2228212.cif 2228212.hkl |
| 5764 | 2011-01-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2228212, 2228213, 2228214, 2228215, 2228216, 2228217, 2228218, 2228219, 2228220, 2228221 via cif-deposit CGI script. |
2228212.cif |
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Users of the data should acknowledge the original authors of the
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