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Information card for entry 2234697
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| Coordinates | 2234697.cif |
|---|---|
| Structure factors | 2234697.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 3-[(1-Hydroxy-1-phenylpropan-2-yl)amino]-5,5-dimethylcyclohex-2-enone |
|---|---|
| Formula | C17 H23 N O2 |
| Calculated formula | C17 H23 N O2 |
| SMILES | N(C1=CC(=O)CC(C1)(C)C)[C@H]([C@H](O)c1ccccc1)C |
| Title of publication | 3-[(1-Hydroxy-1-phenylpropan-2-yl)amino]-5,5-dimethylcyclohex-2-enone |
| Authors of publication | Ghorab, Mostafa M.; Al-Said, Mansour S.; Alqasoumi, Saleh I.; Chia, Tze Shyang; Fun, Hoong-Kun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 5 |
| Pages of publication | o1436 - o1437 |
| a | 10.4357 ± 0.0006 Å |
| b | 12.4953 ± 0.0008 Å |
| c | 12.8706 ± 0.0005 Å |
| α | 90° |
| β | 107.019 ± 0.003° |
| γ | 90° |
| Cell volume | 1604.79 ± 0.15 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0699 |
| Residual factor for significantly intense reflections | 0.0515 |
| Weighted residual factors for significantly intense reflections | 0.1391 |
| Weighted residual factors for all reflections included in the refinement | 0.1504 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
2234697.cif 2234697.hkl |
| 181268 | 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 2/23/46. |
2234697.cif 2234697.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. |
2234697.cif 2234697.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234697.cif 2234697.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. | 2234697.cif 2234697.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234697.cif 2234697.hkl |
| 60194 | 2012-06-14 | cif/ Adding structures of 2234697 via cif-deposit CGI script. |
2234697.cif |
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Users of the data should acknowledge the original authors of the
structural data.