Crystallography Open Database

Information card for entry 4027277

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Structure parameters

Formula	C16 H20 O5
Calculated formula	C16 H20 O5
SMILES	c1(cc(cc2C[C@H](C[C@H]3CCC[C@H](C)O3)OC(=O)c12)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	8.06 ± 0.004 Å
b	8.06 ± 0.004 Å
c	45.41 ± 0.03 Å
α	90°
β	90°
γ	90°
Cell volume	2950 ± 3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
Space group number	92
Hermann-Mauguin space group symbol	P 41 21 2
Hall space group symbol	P 4abw 2nw
Residual factor for all reflections	0.0904
Residual factor for significantly intense reflections	0.0576
Weighted residual factors for significantly intense reflections	0.1329
Weighted residual factors for all reflections included in the refinement	0.1517
Goodness-of-fit parameter for all reflections included in the refinement	1.011
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.	4027277.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.	4027277.cif
81349	2013-04-15	cif/ Adding structures of 4027277 via cif-deposit CGI script.	4027277.cif