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Information card for entry 2240691
Preview
Coordinates | 2240691.cif |
---|---|
Structure factors | 2240691.hkl |
Original IUCr paper | HTML |
Chemical name | 4-Bromophenyl-2-oxo-2<i>H</i>-chromene-3-carboxylate |
---|---|
Formula | C16 H9 Br O4 |
Calculated formula | C16 H9 Br O4 |
SMILES | Brc1ccc(OC(=O)c2cc3c(oc2=O)cccc3)cc1 |
Title of publication | Crystal structure of 4-bromophenyl-2-oxo-2<i>H</i>-chromene-3-carboxylate |
Authors of publication | Devarajegowda, H. C.; Suchetan, P. A.; Srinivasa, H. T.; Sreenivasa, S.; Palakshamurthy, B. S. |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2015 |
Journal volume | 71 |
Journal issue | 5 |
Pages of publication | o326 - o327 |
a | 16.0782 ± 0.001 Å |
b | 7.2618 ± 0.0004 Å |
c | 12.7396 ± 0.0008 Å |
α | 90° |
β | 113.311 ± 0.004° |
γ | 90° |
Cell volume | 1366.01 ± 0.15 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 4 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.051 |
Residual factor for significantly intense reflections | 0.0337 |
Weighted residual factors for significantly intense reflections | 0.0739 |
Weighted residual factors for all reflections included in the refinement | 0.0789 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.011 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
181906 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/06 |
2240691.cif 2240691.hkl |
136473 | 2015-05-13 | cif/ hkl/ Adding structures of 2240691 via cif-deposit CGI script. |
2240691.cif 2240691.hkl |
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.