Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4505650
Preview
| Coordinates | 4505650.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H18 O2 |
|---|---|
| Calculated formula | C14 H18 O2 |
| SMILES | O=C1[C@H](CCCC1)[C@H](O)c1ccc(cc1)C |
| Title of publication | Cycloalkanone-Based Threo and Erythro Aldols as Supramolecular Synthons in Crystal Engineering |
| Authors of publication | Kitamura, Masato; Nakano, Keiji |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2003 |
| Journal volume | 3 |
| Journal issue | 1 |
| Pages of publication | 25 |
| a | 8.554 ± 0.003 Å |
| b | 24.382 ± 0.003 Å |
| c | 5.903 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1231.2 ± 0.6 Å3 |
| Cell temperature | 296.2 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 significantly intense reflections | 0 |
| Weighted residual factors for all reflections included in the refinement | 0.032 |
| Goodness-of-fit parameter for all reflections included in the refinement | 2 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4505650.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4505650.cif |
| 53678 | 2012-04-20 | cif/ Adding structures of 4505646, 4505647, 4505648, 4505649, 4505650, 4505651 via cif-deposit CGI script. |
4505650.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.