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Information card for entry 2017878
Preview
| Coordinates | 2017878.cif |
|---|---|
| Structure factors | 2017878.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 1-(2-Aminophenyl)-3-(4-pyridyl)prop-2-en-1-one |
|---|---|
| Formula | C14 H12 N2 O |
| Calculated formula | C14 H12 N2 O |
| SMILES | C(=O)(/C=C/c1ccncc1)c1c(cccc1)N |
| Title of publication | 1-(2-Aminophenyl)-3-(4-pyridyl)prop-2-en-1-one: a three-dimensional framework structure built from N—H···N, C—H···O and C—H···π(arene) hydrogen bonds |
| Authors of publication | Cuenú, Fernando; Abonía, Rodrigo; Cobo, Justo; Glidewell, Christopher |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 12 |
| Pages of publication | o589 - o592 |
| a | 27.922 ± 0.006 Å |
| b | 6.4261 ± 0.0008 Å |
| c | 14.668 ± 0.003 Å |
| α | 90° |
| β | 118.849 ± 0.018° |
| γ | 90° |
| Cell volume | 2305.2 ± 0.8 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0854 |
| Residual factor for significantly intense reflections | 0.0492 |
| Weighted residual factors for significantly intense reflections | 0.1065 |
| Weighted residual factors for all reflections included in the refinement | 0.1261 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.08 |
| 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. |
2017878.cif 2017878.hkl |
| 180847 | 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 2/01/78. |
2017878.cif 2017878.hkl |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
2017878.cif 2017878.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2017878.cif 2017878.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. | 2017878.cif 2017878.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2017878.cif 2017878.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2017878.cif 2017878.hkl |
| 5759 | 2011-01-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2017876, 2017877, 2017878, 2017879, 2017880, 2017881, 2017882, 2017883, 2017884, 2017885 via cif-deposit CGI script. |
2017878.cif |
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