Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1506457
Preview
| Coordinates | 1506457.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C32 H38 N2 O8 |
|---|---|
| Calculated formula | C32 H38 N2 O8 |
| SMILES | C1(=O)C(=O)C(=C1NCC1COCCOCCOCCOCCOCCO1)NCc1c2ccccc2cc2ccccc12 |
| Title of publication | Preparation, solid-state characterization, and computational study of a crown ether attached to a squaramide. |
| Authors of publication | Frontera, Antonio; Orell, Maria; Garau, Carolina; Quiñonero, David; Molins, Elies; Mata, Ignasi; Morey, Jeroni |
| Journal of publication | Organic letters |
| Year of publication | 2005 |
| Journal volume | 7 |
| Journal issue | 8 |
| Pages of publication | 1437 - 1440 |
| a | 10.373 Å |
| b | 10.925 Å |
| c | 14.066 Å |
| α | 83.18° |
| β | 70.88° |
| γ | 78.91° |
| Cell volume | 1475.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.2549 |
| Residual factor for significantly intense reflections | 0.0492 |
| Weighted residual factors for significantly intense reflections | 0.1173 |
| Weighted residual factors for all reflections included in the refinement | 0.1673 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.924 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1506457.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1506457.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506457.cif |
| 50327 | 2012-03-31 | ../uploads/cif-deposit/cod/cif Adding structures of 1506457 via cif-deposit CGI script. |
1506457.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.