Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7108872
Preview
Coordinates | 7108872.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C22 H13 Cl N2 O3 |
---|---|
Calculated formula | C22 H13 Cl N2 O3 |
SMILES | c1(ccc(cc1)Cl)C(=O)c1c(=O)n2c(cccc2)nc1C(=O)c1ccccc1 |
Title of publication | Auto-tandem catalysis: synthesis of 4H-pyrido[1,2-a]pyrimidin-4-ones via copper-catalyzed aza-Michael addition-aerobic dehydrogenation-intramolecular amidation |
Authors of publication | Yan Yang; Wen-Ming Shu; Shang-Bo Yu; Fan Ni; Meng Gao; An-Xin Wu |
Journal of publication | Chemical communications (Cambridge, England) |
Year of publication | 2013 |
Journal volume | 49 |
Journal issue | 17 |
Pages of publication | 1729 - 1731 |
a | 9.3517 ± 0.0011 Å |
b | 21.188 ± 0.003 Å |
c | 10.1099 ± 0.0012 Å |
α | 90° |
β | 108.796 ± 0.002° |
γ | 90° |
Cell volume | 1896.4 ± 0.4 Å3 |
Cell temperature | 298 ± 2 K |
Ambient diffraction temperature | 298 ± 2 K |
Number of distinct elements | 5 |
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 | 0.0616 |
Residual factor for significantly intense reflections | 0.0506 |
Weighted residual factors for significantly intense reflections | 0.1546 |
Weighted residual factors for all reflections included in the refinement | 0.1672 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
180192 (current) | 2016-03-26 | cif/7/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/10/88. |
7108872.cif |
111965 | 2014-04-28 | cif/ (saulius@koala.ibt.lt) Merging information from the recently deposited Chem. Comm. duplicates into the original files, and marking the new files as duplicated. The reason why the duplicates were overlooked was the changed publication year, and missing DOIs in the older entries. Since now DOIs are always recorded, this problem should not arise in the future. The command to update COD files was: grep '^7' cod-title-duplicates-single-year-diff.lst \ | xargs -i sh -c ' OLDID=$(echo {}|awk "{print \$1}"); MAIN=$(echo $OLDID | codid2file); NEWID=$(echo {}|awk "{print \$2}"); DUPL=$(echo $NEWID | codid2file); echo === {} ===; sed "s/data_${NEWID}/data_${OLDID}/" ${DUPL} \ | cif_merge \ --override-tag _journal_name_full,_journal_year \ ${MAIN} - \ | cif_filter --add-cif-header ${MAIN} \ | sponge ${MAIN}; echo "_cod_duplicate_entry $OLDID" >> ${DUPL}' The 'cod-title-duplicates-single-year-diff.lst' file was produced from the previous COD database version by the followinf command: mysql -NB -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 abs(cast(d2.year as signed)-cast(d1.year as signed)) = 1 and d1.duplicateof is null and d1.duplicateof is null and d1.year >= 1970' (The last 'd1.duplicateof is null' is actually a mistake, it should have been 'd2.duplicateof is null', but the result should at this point be the same...). |
7108872.cif |
73015 | 2013-02-06 | cif/ Adding structures of 7108872, 7108873 via cif-deposit CGI script. |
7108872.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.