Crystallography Open Database

Information card for entry 4109443

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Structure parameters

Formula	C25 H24 Cl N3 O11
Calculated formula	C25 H24 Cl N3 O11
SMILES	ClC1=C2C(=CN([C@@]3(OCCC3)[C@@H]2OC(=O)c2cc(N(=O)=O)cc(N(=O)=O)c2)C)C(=O)[C@](OC(=O)CCC)(C1=O)C.ClC1=C2C(=CN([C@]3(OCCC3)[C@H]2OC(=O)c2cc(N(=O)=O)cc(N(=O)=O)c2)C)C(=O)[C@@](OC(=O)CCC)(C1=O)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	12.0794 ± 0.001 Å
b	14.4737 ± 0.0012 Å
c	15.115 ± 0.0013 Å
α	90°
β	94.749 ± 0.002°
γ	90°
Cell volume	2633.5 ± 0.4 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	0.1119
Residual factor for significantly intense reflections	0.0521
Weighted residual factors for significantly intense reflections	0.092
Weighted residual factors for all reflections included in the refinement	0.1076
Goodness-of-fit parameter for all reflections included in the refinement	0.815
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.	4109443.cif
178840	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 4/10/94.	4109443.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109443.cif
58217	2012-05-25	cif/ Adding structures of 4109443 via cif-deposit CGI script.	4109443.cif