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Information card for entry 1100907
Preview
Coordinates | 1100907.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | (2S)-3-(4-hydroxyphenyl)-2-(1-oxoisoindolin-2-yl)propanoic acidd |
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Formula | C17 H15 N O4 |
Calculated formula | C17 H15 N O4 |
SMILES | Oc1ccc(cc1)C[C@H](N1Cc2c(C1=O)cccc2)C(=O)O |
Title of publication | Intermolecular O-H...O hydrogen bonding in the three independent molecules of (2S)-3-(4-hydroxyphenyl)-2-(1-oxoisoindolin-2-yl)propanoic acid |
Authors of publication | Brady, Fiona; Gallagher, John F. |
Journal of publication | Acta Crystallographica, Section C |
Year of publication | 2000 |
Journal volume | 56 |
Pages of publication | 1407 - 1410 |
a | 10.7589 ± 0.0009 Å |
b | 17.8696 ± 0.0017 Å |
c | 22.667 ± 0.0018 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 4357.9 ± 0.7 Å3 |
Cell temperature | 294 ± 1 K |
Ambient diffraction temperature | 294 ± 1 K |
Number of distinct elements | 4 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Residual factor for all reflections | 0.086 |
Residual factor for significantly intense reflections | 0.045 |
Weighted residual factors for all reflections included in the refinement | 0.116 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
Diffraction radiation wavelength | 0.7107 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
130149 (current) | 2015-01-27 | cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command. |
1100907.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" |
1100907.cif |
125874 | 2014-10-25 | cod/ (saulius@kolibris) Adding DOIs to 358 Acta Cryst. C CIFs, found using ISSN, volume and first page. |
1100907.cif |
35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1100907.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. |
1100907.cif |
178 | 2008-02-25 | 12 files corrected. |
1100907.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/' |
1100907.cif |
14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
1100907.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. |
1100907.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) |
1100907.cif |
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Users of the data should acknowledge the original authors of the
structural data.