Crystallography Open Database

Information card for entry 4027187

Preview

Coordinates	4027187.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H25 F O3
Calculated formula	C16 H25 F O3
SMILES	C1(=O)CCC(=C)[C@H]2[C@]1(CC[C@H]([C@H]2O)C(C)(C)F)COC.C1(=O)CCC(=C)[C@@H]2[C@@]1(CC[C@@H]([C@@H]2O)C(C)(C)F)COC
Title of publication	A Convergent and Stereocontrolled Cycloaddition Strategy toward Eudesmane Sesquiterpenoid: Total Synthesis of (\±)-6β,14-Epoxyeudesm-4(15)-en-1β-ol
Authors of publication	Cui-Cui Wang; Wei-Dong Z. Li
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	4217 - 4225
a	7.924 ± 0.003 Å
b	9.569 ± 0.004 Å
c	13.406 ± 0.005 Å
α	74.476 ± 0.004°
β	80.638 ± 0.004°
γ	77.042 ± 0.004°
Cell volume	948.8 ± 0.6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0774
Residual factor for significantly intense reflections	0.0502
Weighted residual factors for significantly intense reflections	0.1309
Weighted residual factors for all reflections included in the refinement	0.1436
Goodness-of-fit parameter for all reflections included in the refinement	1.002
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
178450 (current)	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 4/02/71.	4027187.cif
81255	2013-04-14	cif/ Adding structures of 4027187 via cif-deposit CGI script.	4027187.cif