Crystallography Open Database

Information card for entry 4020012

4020011 << 4020012 >> 4020013

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Coordinates	4020012.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H34 N2 O2
Calculated formula	C32 H33.33 N2 O2
Title of publication	The Total Synthesis of Epoxyquinols A, B, C and RKB-3564D and the Reactivity of a 2H-Pyran Derivative as the Diene Component in the Diels-Alder Reaction
Authors of publication	Shoji, Mitsuru; Imai, Hiroki; Mukaida, Makoto; Sakai, Ken; Kakeya, Hideaki; Osada, Hiroyuki; Ayashi, Yujiro
Journal of publication	Journal of Organic Chemistry
Year of publication	2005
Journal volume	70
Pages of publication	79 - 91
a	19.3269 ± 0.0009 Å
b	13.4544 ± 0.0007 Å
c	19.8413 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	5159.4 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
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	0.08
Residual factor for significantly intense reflections	0.0647
Weighted residual factors for significantly intense reflections	0.1339
Weighted residual factors for all reflections included in the refinement	0.1407
Goodness-of-fit parameter for all reflections included in the refinement	1.204
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
277842 (current)	2022-09-14	cif/4/ Added space group information derived from the space group operation list using the 'cif_filter' program.	4020012.cif
277841	2022-09-14	cif/4/ Reordered data items using the 'cif_filter' program to ensure that future changes to the file result in a minimal number of modified lines.	4020012.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"	4020012.cif
120074	2014-07-11	Adding DOIs to range 4/02 structures.	4020012.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4020012.cif
31972	2012-01-03	cif/ Removing asteriscs (symbols '*') from the names that could be easily processed by Perl, completing biliography in 1/1100665.cif, and manually fixing author names in some entries.	4020012.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.	4020012.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.	4020012.cif
725	2009-05-14	cif/: Fixing the misspelled _atom_site_symetry_multiplicity tag: saulius@delfinas checks/ > pwd /home/saulius/struct/cod/cif/checks saulius@delfinas checks/ > find ../[2-9]/ -name \*.cif \ \| xargs grep -l _atom_site_symetry_multiplicity \ \| xargs -n1 -t \ perl -i -pe 's/_atom_site_symetry_multiplicity/_atom_site_symmetry_multiplicity/'	4020012.cif
119	2008-02-14	13 files corrected.	4020012.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/'	4020012.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/'	4020012.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	4020012.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.	4020012.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)	4020012.cif