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Information card for entry 4505646
Preview
| Coordinates | 4505646.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H16 O2 |
|---|---|
| Calculated formula | C13 H16 O2 |
| SMILES | O=C1[C@H](CCCC1)[C@H](O)c1ccccc1 |
| 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 | 10.076 ± 0.002 Å |
| b | 11.782 ± 0.001 Å |
| c | 10.599 ± 0.002 Å |
| α | 90° |
| β | 114.99 ± 0.01° |
| γ | 90° |
| Cell volume | 1140.5 ± 0.3 Å3 |
| Cell temperature | 296.2 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| 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 | 3.13 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4505646.cif |
| 176467 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4505646.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4505646.cif |
| 53678 | 2012-04-20 | cif/ Adding structures of 4505646, 4505647, 4505648, 4505649, 4505650, 4505651 via cif-deposit CGI script. |
4505646.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.