Crystallography Open Database

Information card for entry 4027872

Preview

Structure parameters

Formula	C20 H34 O4
Calculated formula	C20 H34 O4
SMILES	O[C@@H]1[C@@](O)(C[C@H]2O[C@@H]([C@@](O)(C)CC1)[C@H]1[C@@H]2C(=CC[C@@H]1C(C)C)C)C
Title of publication	Total Syntheses of Multiple Cladiellin Natural Products by Use of a Completely General Strategy
Authors of publication	J. Stephen Clark; Raphaëlle Berger; Stewart T. Hayes; Hans Martin Senn; Louis J. Farrugia; Lynne H. Thomas; Angus J. Morrison; Luca Gobbi
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	673 - 696
a	6.9388 ± 0.0006 Å
b	8.185 ± 0.001 Å
c	33.548 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1905.3 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.12
Residual factor for significantly intense reflections	0.0743
Weighted residual factors for all reflections included in the refinement	0.0957
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation wavelength	0.71075 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.	4027872.cif
178457	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 4/02/78.	4027872.cif
93913	2014-01-20	cif/ Adding structures of 4027872 via cif-deposit CGI script.	4027872.cif