Crystallography Open Database

Information card for entry 4033330

Preview

Coordinates	4033330.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H18 O3
Calculated formula	C15 H17.5 O3
SMILES	O1C(=O)CCC[C@@H](O)/C=C/C[C@H]1c1ccccc1
Title of publication	Scalable Regioselective and Stereoselective Synthesis of Functionalized (E)-4-Iodobut-3-en-1-ols: Gram-Scale Total Synthesis of Fungal Decanolides and Derivatives.
Authors of publication	Sherwood, Alexander M.; Williamson, Samuel E.; Johnson, Stephanie N.; Yilmaz, Anil; Day, Victor W.; Prisinzano, Thomas E.
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	2
Pages of publication	980 - 992
a	31.5874 ± 0.0009 Å
b	5.4964 ± 0.0001 Å
c	14.967 ± 0.0004 Å
α	90°
β	90.211 ± 0.002°
γ	90°
Cell volume	2598.51 ± 0.11 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	3
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0841
Residual factor for significantly intense reflections	0.0834
Weighted residual factors for significantly intense reflections	0.1952
Weighted residual factors for all reflections included in the refinement	0.1966
Goodness-of-fit parameter for all reflections included in the refinement	1.122
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
227561 (current)	2019-11-12	cif/ Updating files of 4033329, 4033330 Original log message: Adding full bibliography for 4033329--4033330.cif.	4033330.cif
204948	2018-01-09	cif/ Adding structures of 4033330 via cif-deposit CGI script.	4033330.cif