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Information card for entry 7206174
Preview
| Coordinates | 7206174.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Chemical name | 7-methoxy-5-methyl-4H-chromen-4-one |
|---|---|
| Formula | C11 H10 O3 |
| Calculated formula | C11 H10 O3 |
| SMILES | o1c2c(c(cc(c2)OC)C)c(=O)cc1 |
| Title of publication | Use of π‒π forces to steer the assembly of chromone derivatives into hydrogen bonded supramolecular layers: crystal structures and Hirshfeld surface analyses |
| Authors of publication | Seth, Saikat Kumar; Sarkar, Debayan; Kar, Tanusree |
| Journal of publication | CrystEngComm |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 14 |
| Pages of publication | 4528 |
| a | 3.8431 ± 0.0004 Å |
| b | 20.241 ± 0.002 Å |
| c | 11.3553 ± 0.0011 Å |
| α | 90° |
| β | 95.841 ± 0.002° |
| γ | 90° |
| Cell volume | 878.72 ± 0.15 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0378 |
| Residual factor for significantly intense reflections | 0.0356 |
| Weighted residual factors for significantly intense reflections | 0.0988 |
| Weighted residual factors for all reflections included in the refinement | 0.1002 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.132 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202017 (current) | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7206174.cif |
| 180392 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/61. |
7206174.cif |
| 130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
7206174.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7206174.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7206174.cif |
| 23566 | 2011-08-09 | ../uploads/cif-deposit/cod/cif Adding structures of 7206174, 7206175 via cif-deposit CGI script. |
7206174.cif |
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Users of the data should acknowledge the original authors of the
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