Crystallography Open Database

Information card for entry 4114764

Preview

Coordinates	4114764.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H32 Br Cl N2 O8
Calculated formula	C30 H32 Br Cl N2 O8
SMILES	BrC1=C[C@H](Oc2ccc(nc2Cl)[C@H](NC(=O)OC(C)(C)C)CC(=O)OC[C@H]2OC(O[C@@]2(C#C1)CC#C)(C)C)[C@@H](O)C#C
Title of publication	Evidence for Facile Atropisomerism and Simple (Non-Nucleophilic) Biradical-Forming Cycloaromatization within Kedarcidin Chromophore Aglycon
Authors of publication	Andrew G. Myers; Alexander R. Hurd; Philip C. Hogan
Journal of publication	Journal of the American Chemical Society
Year of publication	2002
Journal volume	124
Pages of publication	4583 - 4585
a	6.332 ± 0.002 Å
b	12.636 ± 0.005 Å
c	19.532 ± 0.008 Å
α	81.077 ± 0.007°
β	90 ± 0.007°
γ	90 ± 0.008°
Cell volume	1543.9 ± 1 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	6
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.1667
Residual factor for significantly intense reflections	0.1306
Weighted residual factors for significantly intense reflections	0.3692
Weighted residual factors for all reflections included in the refinement	0.3995
Goodness-of-fit parameter for all reflections included in the refinement	1.54
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
178918 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/47.	4114764.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 {}'	4114764.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114764.cif
68126	2012-10-17	cif/ Adding structures of 4114764 via cif-deposit CGI script.	4114764.cif