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Information card for entry 2230134
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| Coordinates | 2230134.cif |
|---|---|
| Structure factors | 2230134.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 5-<i>tert</i>-Butyl 1-ethyl 3-amino-1,4,5,6-tetrahydropyrrolo[3,4-<i>c</i>]pyrazole-1,5-dicarboxylate |
|---|---|
| Formula | C13 H20 N4 O4 |
| Calculated formula | C13 H20 N4 O4 |
| SMILES | CCOC(=O)n1nc(c2c1CN(C2)C(=O)OC(C)(C)C)N |
| Title of publication | 5-<i>tert</i>-Butyl 1-ethyl 3-amino-1,4,5,6-tetrahydropyrrolo[3,4-<i>c</i>]pyrazole-1,5-dicarboxylate |
| Authors of publication | Xia, Wen-Bin; Bai, Xiao-Guang; Liu, Hong-Tao; Wang, Ju-Xian |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 5 |
| Pages of publication | o1150 |
| a | 10.772 ± 0.003 Å |
| b | 12.18 ± 0.004 Å |
| c | 12.986 ± 0.004 Å |
| α | 70.845 ± 0.005° |
| β | 65.875 ± 0.004° |
| γ | 85.821 ± 0.005° |
| Cell volume | 1465.2 ± 0.8 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0655 |
| Residual factor for significantly intense reflections | 0.0473 |
| Weighted residual factors for significantly intense reflections | 0.1164 |
| Weighted residual factors for all reflections included in the refinement | 0.1281 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2230134.cif 2230134.hkl |
| 181223 | 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 2/23/01. |
2230134.cif 2230134.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. |
2230134.cif 2230134.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230134.cif 2230134.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. | 2230134.cif 2230134.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230134.cif 2230134.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2230134.cif 2230134.hkl |
| 20207 | 2011-06-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2230134 via cif-deposit CGI script. |
2230134.cif |
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Users of the data should acknowledge the original authors of the
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