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Information card for entry 2236565
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| Coordinates | 2236565.cif |
|---|---|
| Structure factors | 2236565.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | <i>N</i>-[2-(4-Methylbenzoyl)ethyl]propan-2-aminium chloride |
|---|---|
| Formula | C13 H20 Cl N O |
| Calculated formula | C13 H20 Cl N O |
| SMILES | O=C(c1ccc(cc1)C)CC[NH2+]C(C)C.[Cl-] |
| Title of publication | <i>N</i>-[2-(4-Methylbenzoyl)ethyl]propan-2-aminium chloride |
| Authors of publication | Aydın, Abdullah; Akkurt, Mehmet; Gul, Halise Inci; Mete, Ebru; Sahin, Ertan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 9 |
| Pages of publication | o2706 - o2707 |
| a | 7.786 ± 0.005 Å |
| b | 7.511 ± 0.005 Å |
| c | 23.365 ± 0.005 Å |
| α | 90° |
| β | 95.362 ± 0.005° |
| γ | 90° |
| Cell volume | 1360.4 ± 1.3 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0696 |
| Residual factor for significantly intense reflections | 0.0485 |
| Weighted residual factors for significantly intense reflections | 0.1331 |
| Weighted residual factors for all reflections included in the refinement | 0.1506 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| 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. |
2236565.cif 2236565.hkl |
| 181287 | 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 2/23/65. |
2236565.cif 2236565.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. |
2236565.cif 2236565.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236565.cif 2236565.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. | 2236565.cif 2236565.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236565.cif 2236565.hkl |
| 70143 | 2012-12-21 | cif/ Adding structures of 2236565 via cif-deposit CGI script. |
2236565.cif |
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Users of the data should acknowledge the original authors of the
structural data.