Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4505411
Preview
| Coordinates | 4505411.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 3-acetylcoumarin |
|---|---|
| Chemical name | 3-acetylcoumarin |
| Formula | C11 H8 O3 |
| Calculated formula | C11 H8 O3 |
| SMILES | o1c(=O)c(cc2ccccc12)C(=O)C |
| Title of publication | Concomitant Polymorphism in 3-Acetylcoumarin: Role of Weak C−H···O and C−H···π Interactions |
| Authors of publication | Munshi, Parthapratim; Venugopala, K. N.; Jayashree, B. S.; Guru Row, Tayur N. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2004 |
| Journal volume | 4 |
| Journal issue | 6 |
| Pages of publication | 1105 |
| a | 7.496 ± 0.004 Å |
| b | 9.653 ± 0.006 Å |
| c | 12.002 ± 0.007 Å |
| α | 85.74 ± 0.009° |
| β | 86.097 ± 0.009° |
| γ | 81.728 ± 0.009° |
| Cell volume | 855.6 ± 0.9 Å3 |
| Cell temperature | 90 ± 0.2 K |
| Ambient diffraction temperature | 90 ± 0.2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.037 |
| Residual factor for significantly intense reflections | 0.0353 |
| Weighted residual factors for significantly intense reflections | 0.1025 |
| Weighted residual factors for all reflections included in the refinement | 0.1043 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
4505411.cif |
| 179589 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/54. |
4505411.cif |
| 171491 | 2015-12-13 | cif/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_systematic tag values in multiple entries in range 4. |
4505411.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4505411.cif |
| 51420 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4505411, 4505412 via cif-deposit CGI script. |
4505411.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.