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Information card for entry 4025897
Preview
| Coordinates | 4025897.cif |
|---|---|
| Structure factors | 4025897.hkl |
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C14 H10 O3 |
|---|---|
| Calculated formula | C14 H10 O3 |
| SMILES | c12ccccc1C(=O)c1cc(ccc1O2)OC |
| Title of publication | CAN-Mediated Oxidations for the Synthesis of Xanthones and Related Products |
| Authors of publication | Myron M. Johnson; Jeremy M. Naidoo; Manuel A. Fernandes; Edwin M. Mmutlane; Willem A. L. van Otterlo; Charles B. de Koning |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2010 |
| Journal volume | 75 |
| Pages of publication | 8701 - 8704 |
| a | 4.7765 ± 0.0002 Å |
| b | 14.228 ± 0.0005 Å |
| c | 15.4365 ± 0.0006 Å |
| α | 90° |
| β | 93.426 ± 0.002° |
| γ | 90° |
| Cell volume | 1047.19 ± 0.07 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 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 all reflections | 0.0695 |
| Residual factor for significantly intense reflections | 0.0466 |
| Weighted residual factors for significantly intense reflections | 0.107 |
| Weighted residual factors for all reflections included in the refinement | 0.1176 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4025897.cif 4025897.hkl |
| 178437 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/58. |
4025897.cif 4025897.hkl |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4025897.cif 4025897.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 4025897.cif 4025897.hkl |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4025897.cif 4025897.hkl |
| 34320 | 2012-02-24 | hkl/ Reorganizing all Fobs directories (.hkl files) into a prefix tree directory. |
4025897.cif 4025897.hkl |
| 32116 | 2012-02-04 | hkl/ Settin the svn:keywords property on the recently deposited .hkl files. |
4025897.cif 4025897.hkl |
| 17004 | 2011-03-31 | cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif | sort | xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} | > cif_filter --add-cif-header {} | > sponge {} ) 2>&1 | grep NOTE; then svn revert {}; > fi' ) & |
4025897.cif 4025897.hkl |
| 11758 | 2011-02-19 | Adding several structure factor files from J. Org. Chem. 2010 |
4025897.cif 4025897.hkl |
| 11702 | 2011-02-16 | ../uploads/cif-deposit/cod/cif Adding structures of 4025897 via cif-deposit CGI script. |
4025897.cif |
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Users of the data should acknowledge the original authors of the
structural data.