Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2228720
Preview
| Coordinates | 2228720.cif |
|---|---|
| Structure factors | 2228720.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | (1<i>S</i>,2<i>R</i>,4<i>S</i>)-1-[(Benzylamino)methyl]-4-(prop-1-en-2- yl)cyclohexane-1,2-diol |
|---|---|
| Formula | C17 H25 N O2 |
| Calculated formula | C17 H25 N O2 |
| SMILES | O[C@]1([C@H](O)C[C@H](CC1)C(=C)C)CNCc1ccccc1 |
| Title of publication | (1<i>S</i>,2<i>R</i>,4<i>S</i>)-1-[(Benzylamino)methyl]-4-(prop-1-en-2-yl)cyclohexane-1,2-diol |
| Authors of publication | Outouch, Rachid; Boualy, Brahim; Ali, Mustapha Ait; Firdoussi, Larbi El; Rizzoli, Corrado |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 1 |
| Pages of publication | o195 - o196 |
| a | 5.8281 ± 0.0004 Å |
| b | 24.5421 ± 0.0016 Å |
| c | 5.8776 ± 0.0004 Å |
| α | 90° |
| β | 105.908 ± 0.004° |
| γ | 90° |
| Cell volume | 808.5 ± 0.1 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 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 | 0.033 |
| Residual factor for significantly intense reflections | 0.0314 |
| Weighted residual factors for significantly intense reflections | 0.0905 |
| Weighted residual factors for all reflections included in the refinement | 0.0919 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.082 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201978 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2228720.cif 2228720.hkl |
| 181208 | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/87. |
2228720.cif 2228720.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2228720.cif 2228720.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228720.cif 2228720.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. | 2228720.cif 2228720.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228720.cif 2228720.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2228720.cif 2228720.hkl |
| 9853 | 2011-02-10 | ../uploads/cif-deposit/cod/cif Adding structures of 2228720 via cif-deposit CGI script. |
2228720.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.