Crystallography Open Database

Information card for entry 1568451

Preview

Coordinates	1568451.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1-hydroxy-2-methyl-1H-quinazolin-4-one
Formula	C9 H8 N2 O2
Calculated formula	C9 H8 N2 O2
SMILES	N1(C(=NC(=O)c2ccccc12)C)O
Title of publication	Simple and scalable electrosynthesis of 1H-1-hydroxy-quinazolin-4-ones
Authors of publication	Koleda, Olesja; Prenzel, Tobias; Winter, Johannes; Hirohata, Tomoki; de Jesús Gálvez-Vázquez, María; Schollmeyer, Dieter; Inagi, Shinsuke; Suna, Edgars; Waldvogel, Siegfried R.
Journal of publication	Chemical Science
Year of publication	2023
Journal volume	14
Journal issue	10
Pages of publication	2669 - 2675
a	9.1643 ± 0.0007 Å
b	9.1814 ± 0.0007 Å
c	10.4783 ± 0.0009 Å
α	90°
β	115.381 ± 0.006°
γ	90°
Cell volume	796.56 ± 0.12 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
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	0.0961
Residual factor for significantly intense reflections	0.0645
Weighted residual factors for significantly intense reflections	0.1532
Weighted residual factors for all reflections included in the refinement	0.1769
Goodness-of-fit parameter for all reflections included in the refinement	1.123
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
282621 (current)	2023-04-13	cod/ (saulius@tasmanijos-velnias) Fixing incorrectly parsed author names: codslave 'select file from data where authors like "%\|%"' -NB \| codid2file \| xargs -i sh -c 'DOI=$(awk "/^_journal_paper_doi/ {print \$2}" {}); MRK=$(basename $DOI).mrk; if ! [ -f $MRK ]; then ( set -x; crossref-get-biblio --doi $DOI > $MRK ) fi; head -v $MRK' codslave 'select file from data where authors like "%\|%"' -NB \| codid2file \| xargs -i sh -c 'DOI=$(awk "/^_journal_paper_doi/ {print \$2}" {}); MRK=$(basename $DOI).mrk; set -x; cif_filter --use-all-datablocks --biblio $MRK --fold-title --add-cif-header {} {} \| sponge {}' Commands and program versions: saulius@tasmanijos-velnias restore-biblio/ $ type codslave codslave is aliased to `mysql -u cod_reader -h sql.crystallography.net cod -e' saulius@tasmanijos-velnias restore-biblio/ $ type codid2file codid2file is /home/saulius/scripts/codid2file saulius@tasmanijos-velnias restore-biblio/ $ type cif_filter cif_filter is hashed (/usr/bin/cif_filter) saulius@tasmanijos-velnias restore-biblio/ $ cif_filter --version cod-tools version 2.10	1568451.cif
282279	2023-04-04	cif/ Updating files of 1568451 Original log message: Adding full bibliography for 1568451.cif.	1568451.cif
280964	2023-02-20	cif/ Adding structures of 1568451 via cif-deposit CGI script.	1568451.cif