Crystallography Open Database

Information card for entry 4020003

4020002 << 4020003 >> 4020004

Preview

Coordinates	4020003.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Chemical name	N,N-dimethyl (8-iodo-7-hydroxy-6-quinolyl)carboxamide
Formula	C12 H11 I N2 O2
Calculated formula	C12 H11 I N2 O2
Title of publication	Harnessing Anionic Rearrangements on the Benzenoid Ring of Quinoline for the Synthesis of 6,6'-Disubstituted 7,7'-Dihydroxy-8,8'-biquinolyls
Authors of publication	Blakemore, Paul R.; Kilner, Colin; Milicevic, Selena D.
Journal of publication	The Journal of Organic Chemistry
Year of publication	2005
Journal volume	70
Journal issue	1
Pages of publication	373 - 376
a	10.361 ± 0.0002 Å
b	7.742 ± 0.0002 Å
c	15.539 ± 0.0004 Å
α	90°
β	107.664 ± 0.001°
γ	90°
Cell volume	1187.69 ± 0.05 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0362
Residual factor for significantly intense reflections	0.0254
Weighted residual factors for significantly intense reflections	0.0637
Weighted residual factors for all reflections included in the refinement	0.0671
Goodness-of-fit parameter for all reflections included in the refinement	1.054
Diffraction radiation probe	x-ray
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4020003.cif
270064	2021-10-23	cif/4/02/00/ Updated bibliographic information in entries 4020002-4020004.	4020003.cif
178378	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/00.	4020003.cif
120074	2014-07-11	Adding DOIs to range 4/02 structures.	4020003.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4020003.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.	4020003.cif
853	2009-11-16	cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion.	4020003.cif
123	2008-02-18	15 CIFs fixed	4020003.cif
109	2008-02-09	Correcting the '_journal volume' misspelled tag automatically in 47 CIF files: ff \.cif \| xargs grep '^ _journal volume' \| awk -F: '{print $1}' \ \| sort \| uniq \| xargs perl -i -pe 's/^_journal volume/_journal_volume/'	4020003.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/'	4020003.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	4020003.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.	4020003.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)	4020003.cif