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Information card for entry 2232636
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| Coordinates | 2232636.cif |
|---|---|
| Structure factors | 2232636.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 3-Benzylamino-2-cyano-<i>N</i>-[<i>N</i>-(2- fluorophenyl)carbamoyl]-3-(methylsulfanyl)acrylamide |
|---|---|
| Formula | C19 H17 F N4 O2 S |
| Calculated formula | C19 H17 F N4 O2 S |
| SMILES | S(C(=C(\C(=O)NC(=O)Nc1ccccc1F)C#N)\NCc1ccccc1)C |
| Title of publication | 3-Benzylamino-2-cyano-<i>N</i>-[<i>N</i>-(2-fluorophenyl)carbamoyl]-3-(methylsulfanyl)acrylamide |
| Authors of publication | Zhong, Shihua; Fan, Mingliang; Liu, Jianbing; Liu, Bingyu |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 12 |
| Pages of publication | o3230 |
| a | 9.2415 ± 0.0018 Å |
| b | 10.047 ± 0.002 Å |
| c | 11.0949 ± 0.0019 Å |
| α | 73.312 ± 0.006° |
| β | 66.88 ± 0.006° |
| γ | 84.295 ± 0.007° |
| Cell volume | 907.4 ± 0.3 Å3 |
| Cell temperature | 133 ± 2 K |
| Ambient diffraction temperature | 133 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0464 |
| Residual factor for significantly intense reflections | 0.0347 |
| Weighted residual factors for significantly intense reflections | 0.0754 |
| Weighted residual factors for all reflections included in the refinement | 0.079 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.003 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2232636.cif 2232636.hkl |
| 181248 | 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 2/23/26. |
2232636.cif 2232636.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. |
2232636.cif 2232636.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232636.cif 2232636.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. | 2232636.cif 2232636.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232636.cif 2232636.hkl |
| 31510 | 2012-01-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2232636 via cif-deposit CGI script. |
2232636.cif |
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Users of the data should acknowledge the original authors of the
structural data.