Crystallography Open Database

Information card for entry 1100664

Preview

Coordinates	1100664.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H12 O2
Calculated formula	C14 H12 O2
SMILES	O=C(c1ccccc1)c1c(O)ccc(C)c1
Title of publication	Synthesis and Crystal Structure of (2-Hydroxy-5-methyl phenyl)phenyl Methanone
Authors of publication	Mahendra, M.; Doreswamy, B. H.; Khanum, S. A.; Shashikanth, S.; Sudha, B. S.; Sridhar, M. A.; Prasad, J. S.
Journal of publication	Analytical Sciences: X-ray Structure Analysis Online
Year of publication	2003
Journal volume	19
Pages of publication	x29 - x30
a	5.882 ± 0.0005 Å
b	12.104 ± 0.0005 Å
c	30.58 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2177.2 ± 0.3 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	3
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0786
Residual factor for significantly intense reflections	0.059
Weighted residual factors for significantly intense reflections	0.1965
Weighted residual factors for all reflections included in the refinement	0.2227
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
277831 (current)	2022-09-14	cif/1 Added space group information derived from the space group operation list using the 'cif_filter' program.	1100664.cif
175027	2016-01-25	cif/1/10/ (antanas@echidna.ibt.lt) Updating bibliography for entry 1100664.	1100664.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1100664.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	1100664.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.	1100664.cif
23	2008-01-27	Removed characters with the high-bit set from all COD CIF files, using the following commands: ff \*.cif \ \| xargs -n1 perl -ne 'print $ARGV,"\n" and last if /[\177-\377]/' \ \| tee have-high-bit-chars.lst cat have-high-bit-chars.lst \ \| xargs -t -n1 -iI sh -c 'iconv -f latin1 I \ \| utf8-to-cif \ \| perl -pe "s//\\\\/g" \ \| fold -w 79 -s > I.tmp; mv I.tmp I' Afterwards, some file were corrected manually, to remove one remaining \177 character, and to fix single-quoted lines that became too long and were folded.	1100664.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/'	1100664.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	1100664.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.	1100664.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)	1100664.cif