Crystallography Open Database

Information card for entry 4027279

Preview

Structure parameters

Formula	C16 H20 O5
Calculated formula	C16 H20 O5
SMILES	c1c(cc(c2C(=O)O[C@@H](Cc12)C[C@H]1CCC[C@@H](C)O1)O)O
Title of publication	Asymmetric Total Synthesis of Cladosporin and Isocladosporin
Authors of publication	Huaiji Zheng; Changgui Zhao; Bowen Fang; Peng Jing; Juan Yang; Xingang Xie; Xuegong She
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	5656 - 5663
a	7.876 ± 0.002 Å
b	11.589 ± 0.003 Å
c	16.392 ± 0.004 Å
α	90°
β	103.375 ± 0.002°
γ	90°
Cell volume	1455.6 ± 0.6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0676
Residual factor for significantly intense reflections	0.0445
Weighted residual factors for significantly intense reflections	0.0887
Weighted residual factors for all reflections included in the refinement	0.0999
Goodness-of-fit parameter for all reflections included in the refinement	0.963
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4027279.cif
178451	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 4/02/72.	4027279.cif
81351	2013-04-15	cif/ Adding structures of 4027279 via cif-deposit CGI script.	4027279.cif