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Information card for entry 2300350
Preview
Coordinates | 2300350.cif |
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Original paper (by DOI) | HTML |
Formula | C13 H13 N O2 S |
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Calculated formula | C13 H13 N O2 S |
SMILES | Cc1ccc(cc1)S(=O)(=O)Nc1ccccc1 |
Title of publication | Evaluation of the Bruker SMART X2S: crystallography for the nonspecialist? |
Authors of publication | Eccles, Kevin S.; Stokes, Stephen P.; Daly, Carla A.; Barry, Nicola M.; McSweeney, Sharon P.; O'Neill, Damian J.; Kelly, Dawn M.; Jennings, W. Brian; Ní Dhubhghaill, O. M.; Moynihan, Humphrey A.; Maguire, Anita R.; Lawrence, Simon E. |
Journal of publication | Journal of Applied Crystallography |
Year of publication | 2011 |
Journal volume | 44 |
Journal issue | 1 |
Pages of publication | 213 - 215 |
a | 10.289 ± 0.0011 Å |
b | 11.0563 ± 0.0012 Å |
c | 13.4402 ± 0.0015 Å |
α | 67.823 ± 0.003° |
β | 87.573 ± 0.004° |
γ | 67.616 ± 0.003° |
Cell volume | 1299.9 ± 0.2 Å3 |
Cell temperature | 300 ± 2 K |
Ambient diffraction temperature | 300 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0722 |
Residual factor for significantly intense reflections | 0.055 |
Weighted residual factors for significantly intense reflections | 0.1528 |
Weighted residual factors for all reflections included in the refinement | 0.1737 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.012 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Duplicate of | 2300349 |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
209649 (current) | 2018-08-13 | cif/2/30/ Updating bibliography in entries 2300304-2300351, 2300394-2300441. Marking entries 2300394-2300441 as duplicates of entries 2300304-2300351. |
2300350.cif |
176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2300350.cif |
120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2300350.cif |
112050 | 2014-04-29 | cod/ (saulius@koala.ibt.lt) Marking 392 files as duplicates of the COD entries (with smaller COD IDs) that had identical title, cell constants and coordinates: mysql -u cod_reader cod -e ' select d1.file, d2.file from data as d1 join data as d2 on ( d1.title = d2.title or d1.title = substr(d2.title,1,length(d2.title)-1) or d2.title = substr(d1.title,1,length(d1.title)-1)) and d1.file < d2.file and d1.a = d2.a and d1.b = d2.b and d1.c = d2.c and d1.vol = d2.vol and (d1.calcformula = d2.calcformula or d1.calcformula is null or d2.calcformula is null) and d1.duplicateof is null and d2.duplicateof is null and d1.optimal is null and d2.optimal is null order by d1.file, d2.file' -NB \ | xargs -i bash -c ' F1=$(echo {} | awk "{print \$1}" | codid2file); F2=$(echo {} | awk "{print \$2}"| codid2file); true echo === {} ===; if diff -q <(cif2ref $F1) <(cif2ref $F2) >& /dev/null; then CODID=$(echo {} | awk "{print \$1}"); echo $CODID is the main entry for $F2; echo "_cod_duplicate_entry $CODID" >> $F2; fi' The localhost `cod` database's table `data` was loaded with the last night's COD `data` dump. |
2300350.cif |
26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2300350.cif |
12411 | 2011-03-05 | ../uploads/cif-deposit/cod/cif Adding structures of 2300304, 2300305, 2300306, 2300307, 2300308, 2300309, 2300310, 2300311, 2300312, 2300313, 2300314, 2300315, 2300316, 2300317, 2300318, 2300319, 2300320, 2300321, 2300322, 2300323, 2300324, 2300325, 2300326, 2300327, 2300328, 2300329, 2300330, 2300331, 2300332, 2300333, 2300334, 2300335, 2300336, 2300337, 2300338, 2300339, 2300340, 2300341, 2300342, 2300343, 2300344, 2300345, 2300346, 2300347, 2300348, 2300349, 2300350, 2300351 via cif-deposit CGI script. |
2300350.cif |
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.