Crystallography Open Database

Information card for entry 4109775

Preview

Coordinates	4109775.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H22 Cl N O6
Calculated formula	C22 H22 Cl N O6
SMILES	ClC1=C2C(=CN([C@]3(OCCC3)[C@@H]2O)Cc2ccccc2)C(=O)[C@@](OC(=O)C)(C1=O)C.ClC1=C2C(=CN([C@@]3(OCCC3)[C@H]2O)Cc2ccccc2)C(=O)[C@](OC(=O)C)(C1=O)C
Title of publication	Total Synthesis, Stereochemical Reassignment, and Absolute Configuration of Chlorofusin
Authors of publication	Sang Yeul Lee; Ryan C. Clark; Dale L. Boger
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	9860 - 9861
a	7.5319 ± 0.0015 Å
b	11.179 ± 0.002 Å
c	12.639 ± 0.003 Å
α	99.22 ± 0.03°
β	94.76 ± 0.03°
γ	93.14 ± 0.03°
Cell volume	1044.3 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0883
Residual factor for significantly intense reflections	0.0629
Weighted residual factors for significantly intense reflections	0.1419
Weighted residual factors for all reflections included in the refinement	0.1554
Goodness-of-fit parameter for all reflections included in the refinement	1.071
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
178843 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/97.	4109775.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109775.cif
58553	2012-05-29	cif/ Adding structures of 4109775 via cif-deposit CGI script.	4109775.cif