Crystallography Open Database

Information card for entry 4020095

4020094 << 4020095 >> 4020096

Preview

Coordinates	4020095.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Chemical name	1,2-bis(2-methylphenyl)-1,2-bis(4-carbmethoxyphenyl)- 1,2-ethanediol
Formula	C32 H30 O6
Calculated formula	C32 H30 O6
Title of publication	Photoenolization of 2-(2-Methyl Benzoyl) Benzoic Acid, Methyl Ester: Effect of E Photoenol Lifetime on the Photochemistry
Authors of publication	Konosonoks, Armands; Wright, P. John; Tsao, Meng-Lin; Pika, Jana; Novak, Kevin; Mandel, Sarah M.; Krause Bauer, Jeanette A.; Bohne, Cornelia; Gudmundsdóttir, Anna D.
Journal of publication	The Journal of Organic Chemistry
Year of publication	2005
Journal volume	70
Journal issue	7
Pages of publication	2763 - 2770
a	10.1964 ± 0.0007 Å
b	14.2476 ± 0.0009 Å
c	18.0359 ± 0.0011 Å
α	90°
β	91.374 ± 0.004°
γ	90°
Cell volume	2619.4 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0599
Residual factor for significantly intense reflections	0.0483
Weighted residual factors for significantly intense reflections	0.1331
Weighted residual factors for all reflections included in the refinement	0.1411
Goodness-of-fit parameter for all reflections included in the refinement	1.053
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	4020095.cif
270065	2021-10-23	cif/4/02/00/ Updated bibliographic information in entries 4020095-4020097.	4020095.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.	4020095.cif
129439	2015-01-07	cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ \| codid2file \ \| xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'\|\\?\|none)/_exptl_crystal_density_method ./i"	4020095.cif
120074	2014-07-11	Adding DOIs to range 4/02 structures.	4020095.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4020095.cif
31985	2012-01-04	cif/ Canging data item '_diffrn_standards_decay_% none' to '_diffrn_standards_decay_% 0'.	4020095.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.	4020095.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.	4020095.cif
98	2008-02-07	15 CIFs fixed	4020095.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/'	4020095.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	4020095.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.	4020095.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)	4020095.cif