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Information card for entry 2231245
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| Coordinates | 2231245.cif |
|---|---|
| Structure factors | 2231245.hkl |
| Original IUCr paper | HTML |
| Chemical name | Methyl 2-{[(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1<i>H</i>-pyrazol- 4-ylidene)(thiophen-2-yl)methyl]-amino}-3-phenylpropionate |
|---|---|
| Formula | C25 H23 N3 O3 S |
| Calculated formula | C25 H23 N3 O3 S |
| SMILES | COC(=O)[C@@H](N/C(=C1/C(=NN(C1=O)c1ccccc1)C)c1cccs1)Cc1ccccc1 |
| Title of publication | Methyl 2-{[(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1<i>H</i>-pyrazol-4-ylidene)(thiophen-2-yl)methyl]amino}-3-phenylpropionate |
| Authors of publication | Zhu, Hualing; Zhao, Xinxin; Wang, Zhan; Ren, Junjie; Zhang, Miao |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 8 |
| Pages of publication | o2200 |
| a | 6.649 ± 0.002 Å |
| b | 18.712 ± 0.006 Å |
| c | 9.349 ± 0.003 Å |
| α | 90° |
| β | 104.903 ± 0.005° |
| γ | 90° |
| Cell volume | 1124 ± 0.6 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0408 |
| Residual factor for significantly intense reflections | 0.0338 |
| Weighted residual factors for significantly intense reflections | 0.0617 |
| Weighted residual factors for all reflections included in the refinement | 0.0639 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.982 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181234 (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 2/23/12. |
2231245.cif 2231245.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. |
2231245.cif 2231245.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231245.cif 2231245.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. | 2231245.cif 2231245.hkl |
| 27511 | 2011-10-06 | hkl/ Committing assigned Fobs data for the recently deposited coordinates from IUCr journals. |
2231245.cif 2231245.hkl |
| 27159 | 2011-09-29 | ../uploads/cif-deposit/cod/cif Adding structures of 2231245 via cif-deposit CGI script. |
2231245.cif |
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Users of the data should acknowledge the original authors of the
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