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Information card for entry 4020096
Preview
| Coordinates | 4020096.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 2-(3-oxo-1,3-dihydroisobenzofuran-1-yl)benzoic acid methyl ester |
|---|---|
| Formula | C16 H12 O4 |
| Calculated formula | C16 H12 O4 |
| Title of publication | Photoenolization of 2-(2-Methyl Benzoyl) Benzoic Acid, Methyl Ester: Effect of E Photoenol Lifetime on the Photochemistry |
| Authors of publication | Konosonoks, Armands; Wright, P. John; Tsao, Meng-Lin; Pika, Jana; Novak, Kevin; Mandel, Sarah M.; Krause Bauer, Jeanette A.; Bohne, Cornelia; Gudmundsdóttir, Anna D. |
| Journal of publication | The Journal of Organic Chemistry |
| Year of publication | 2005 |
| Journal volume | 70 |
| Journal issue | 7 |
| Pages of publication | 2763 - 2770 |
| a | 8.0922 ± 0.0009 Å |
| b | 8.6918 ± 0.0009 Å |
| c | 10.0834 ± 0.001 Å |
| α | 111.314 ± 0.002° |
| β | 91.303 ± 0.002° |
| γ | 108.706 ± 0.002° |
| Cell volume | 617.96 ± 0.11 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0639 |
| Residual factor for significantly intense reflections | 0.0469 |
| Weighted residual factors for significantly intense reflections | 0.1073 |
| Weighted residual factors for all reflections included in the refinement | 0.1145 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 277840 (current) | 2022-09-14 | cif/ Added space group information derived from the space group operation list using the 'cif_filter' program. |
4020096.cif |
| 270065 | 2021-10-23 | cif/4/02/00/ Updated bibliographic information in entries 4020095-4020097. |
4020096.cif |
| 129439 | 2015-01-07 | cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ | codid2file \ | xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'|\\?|none)/_exptl_crystal_density_method ./i" |
4020096.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4020096.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4020096.cif |
| 31985 | 2012-01-04 | cif/ Canging data item '_diffrn_standards_decay_% none' to '_diffrn_standards_decay_% 0'. |
4020096.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
4020096.cif |
| 134 | 2008-02-21 | 10 files corrected. |
4020096.cif |
| 19 | 2008-01-26 | Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif | xargs perl -i -pe 's/\r\n/\n/' |
4020096.cif |
| 14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
4020096.cif |
| 13 | 2008-01-13 | Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory. |
4020096.cif |
| 1 | 2007-11-30 | Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29) |
4020096.cif |
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Users of the data should acknowledge the original authors of the
structural data.