Crystallography Open Database

Information card for entry 4109440

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Structure parameters

Formula	C18 H22 Cl N O6
Calculated formula	C18 H22 Cl N O6
SMILES	ClC1=C2[C@@H](O)[C@@]3(OCCC3)N(C=C2C(=O)[C@](OC(=O)CCC)(C1=O)C)C.ClC1=C2[C@H](O)[C@]3(OCCC3)N(C=C2C(=O)[C@@](OC(=O)CCC)(C1=O)C)C
Title of publication	Total Synthesis, Assignment of Absolute Stereochemistry, and Structural Revision of Chlorofusin
Authors of publication	Wen-Jian Qian; Wan-Guo Wei; Yong-Xia Zhang; Zhu-Jun Yao
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	6400 - 6401
a	13.3212 ± 0.0012 Å
b	7.5076 ± 0.0007 Å
c	18.8449 ± 0.0017 Å
α	90°
β	101.878 ± 0.002°
γ	90°
Cell volume	1844.3 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.1521
Residual factor for significantly intense reflections	0.0761
Weighted residual factors for significantly intense reflections	0.1833
Weighted residual factors for all reflections included in the refinement	0.2196
Goodness-of-fit parameter for all reflections included in the refinement	0.962
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
301832 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure.	4109440.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4109440.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109440.cif
58214	2012-05-25	cif/ Adding structures of 4109440 via cif-deposit CGI script.	4109440.cif