Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2240892
Preview
Coordinates | 2240892.cif |
---|---|
Structure factors | 2240892.hkl |
Original paper (by DOI) | HTML |
Chemical name | 3-Acetyl-4<i>H</i>-chromen-4-one |
---|---|
Formula | C11 H8 O3 |
Calculated formula | C11 H8 O3 |
SMILES | o1cc(c(=O)c2ccccc12)C(=O)C |
Title of publication | Crystal structure of 3-acetyl-4<i>H</i>-chromen-4-one |
Authors of publication | Ishikawa, Yoshinobu |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2015 |
Journal volume | 71 |
Journal issue | 7 |
Pages of publication | o527 |
a | 8.016 ± 0.013 Å |
b | 25.93 ± 0.06 Å |
c | 4.091 ± 0.008 Å |
α | 90° |
β | 94.79 ± 0.14° |
γ | 90° |
Cell volume | 847 ± 3 Å3 |
Cell temperature | 100 K |
Ambient diffraction temperature | 100 K |
Number of distinct elements | 3 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for significantly intense reflections | 0.0409 |
Weighted residual factors for all reflections included in the refinement | 0.1118 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
Diffraction radiation wavelength | 0.71069 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
181908 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/08 |
2240892.cif 2240892.hkl |
176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
2240892.cif 2240892.hkl |
139831 | 2015-07-01 | cif/ hkl/ Adding structures of 2240892 via cif-deposit CGI script. |
2240892.cif 2240892.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.