Crystallography Open Database

Information card for entry 7159069

Preview

Coordinates	7159069.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H19 N O2
Calculated formula	C23 H19 N O2
SMILES	c1(cc(cc(c1c1c(c2c(cccc2)n1C)C=O)c1ccccc1)C)O
Title of publication	Domino alkyne insertion/aldol reaction/aromatization of 2-alkynyl indole-3-carbaldehyde with 1,3-diketones: entry to 2-indolyl phenols
Authors of publication	Raji Reddy, Chada; Nair, Karna; Patil, Amol D.; Donthiri, Ramachandra Reddy; Grée, René
Journal of publication	Organic & Biomolecular Chemistry
Year of publication	2023
Journal volume	21
Journal issue	5
Pages of publication	1046 - 1055
a	10.5837 ± 0.0011 Å
b	14.4099 ± 0.0013 Å
c	12.4674 ± 0.0013 Å
α	90°
β	90.773 ± 0.004°
γ	90°
Cell volume	1901.2 ± 0.3 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 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	0.0978
Residual factor for significantly intense reflections	0.0666
Weighted residual factors for significantly intense reflections	0.144
Weighted residual factors for all reflections included in the refinement	0.1642
Goodness-of-fit parameter for all reflections included in the refinement	1.072
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	7159069.cif
281565	2023-03-04	cif/ Updating files of 7159069 Original log message: Adding full bibliography for 7159069.cif.	7159069.cif
280121	2023-01-05	cif/ Adding structures of 7159069 via cif-deposit CGI script.	7159069.cif