Crystallography Open Database

Information card for entry 4023169

Preview

Coordinates	4023169.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H15 Cl N2 O S
Calculated formula	C16 H15 Cl N2 O S
SMILES	S=C1N[C@]2(C(=O)N1Cc1ccccc1)[C@H](Cl)[C@@H]1C=C[C@H]2C1.S=C1N[C@@]2(C(=O)N1Cc1ccccc1)[C@@H](Cl)[C@H]1C=C[C@@H]2C1
Title of publication	Density Functional Theory Guided Design of Exo-Selective Dehydroalanine Dienophiles for Application Toward the Synthesis of Palau'amine
Authors of publication	Timothy A. Cernak; James L. Gleason
Journal of publication	Journal of Organic Chemistry
Year of publication	2008
Journal volume	73
Pages of publication	102 - 110
a	11.485 ± 0.002 Å
b	10.303 ± 0.002 Å
c	13.401 ± 0.003 Å
α	90°
β	108.675 ± 0.002°
γ	90°
Cell volume	1502.3 ± 0.5 Å³
Cell temperature	571 ± 2 K
Ambient diffraction temperature	571 ± 2 K
Number of distinct elements	6
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	0.0989
Residual factor for significantly intense reflections	0.0547
Weighted residual factors for significantly intense reflections	0.1208
Weighted residual factors for all reflections included in the refinement	0.1454
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
178410 (current)	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 4/02/31.	4023169.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	4023169.cif
120074	2014-07-11	Adding DOIs to range 4/02 structures.	4023169.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4023169.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.	4023169.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.	4023169.cif
762	2009-06-20	cif/4/: Adding CIFs from the J-Org-Chem-2008 deposition.	4023169.cif