Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2020462
Preview
| Coordinates | 2020462.cif |
|---|---|
| Structure factors | 2020462.hkl |
| Original IUCr paper | HTML |
| Chemical name | (+)-2-({[(1<i>S</i>,2<i>S</i>,3<i>S</i>,5<i>R</i>)-2,6,6-Trimethylbicyclo[3.1.1]hept-3-yl]imino}methyl}naphthalene |
|---|---|
| Formula | C21 H25 N |
| Calculated formula | C21 H25 N |
| SMILES | N(=C\c1cc2ccccc2cc1)/[C@@H]1[C@H]([C@H]2C([C@@H](C1)C2)(C)C)C |
| Title of publication | Crystal structures of ten enantiopure Schiff bases bearing a naphthyl group |
| Authors of publication | Hernández-Téllez, Guadalupe; Moreno, Gloria E.; Bernès, Sylvain; Mendoza, Angel; Portillo, Oscar; Sharma, Pankaj; Gutiérrez, René |
| Journal of publication | Acta Crystallographica Section E Crystallographic Communications |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 4 |
| Pages of publication | 583 |
| a | 6.32427 ± 0.00018 Å |
| b | 14.4559 ± 0.0003 Å |
| c | 18.5421 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1695.17 ± 0.08 Å3 |
| Cell temperature | 150 ± 1 K |
| Ambient diffraction temperature | 150 ± 1 K |
| Number of distinct elements | 3 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0526 |
| Residual factor for significantly intense reflections | 0.0407 |
| Weighted residual factors for significantly intense reflections | 0.0956 |
| Weighted residual factors for all reflections included in the refinement | 0.1032 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181874 (current) | 2016-04-06 | hkl/2/02/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/02/04 |
2020462.cif 2020462.hkl |
| 180667 | 2016-04-01 | cif/ hkl/ Adding structures of 2020453, 2020454, 2020455, 2020456, 2020457, 2020458, 2020459, 2020460, 2020461, 2020462 via cif-deposit CGI script. |
2020462.cif 2020462.hkl |
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.