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Information card for entry 2017610
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| Coordinates | 2017610.cif |
|---|---|
| Structure factors | 2017610.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | 5-Amino-1-benzoyl-3-methylpyrazole |
|---|---|
| Chemical name | (5-amino-3-methylpyrazol-1-yl)(phenyl)methanone |
| Formula | C11 H11 N3 O |
| Calculated formula | C11 H11 N3 O |
| SMILES | n1(nc(cc1N)C)C(=O)c1ccccc1 |
| Title of publication | 5-Amino-1-benzoyl-3-methylpyrazole: complex sheets built from N—H···N, C—H···O and C—H···π(arene) hydrogen bonds |
| Authors of publication | Quiroga, Jairo; Portilla, Jaime; Hursthouse, Michael B.; Cobo, Justo; Glidewell, Christopher |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 4 |
| Pages of publication | o159 - o162 |
| a | 14.7443 ± 0.0006 Å |
| b | 5.7669 ± 0.0002 Å |
| c | 12.0082 ± 0.0003 Å |
| α | 90° |
| β | 106.119 ± 0.002° |
| γ | 90° |
| Cell volume | 980.9 ± 0.06 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0633 |
| Residual factor for significantly intense reflections | 0.0537 |
| Weighted residual factors for significantly intense reflections | 0.11 |
| Weighted residual factors for all reflections included in the refinement | 0.1129 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.197 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201957 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/01 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2017610.cif 2017610.hkl |
| 180845 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/76. |
2017610.cif 2017610.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2017610.cif 2017610.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2017610.cif 2017610.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. | 2017610.cif 2017610.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2017610.cif 2017610.hkl |
| 1157 | 2010-05-06 | hkl/ Adding Fobs data for the recent IUCr deposition. |
2017610.cif 2017610.hkl |
| 1146 | 2010-05-03 | cif/2/ Adding CIFs from the recent Acta Cryst. B, C and J. Appl. Cryst. deposition. |
2017610.cif |
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Users of the data should acknowledge the original authors of the
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