Crystallography Open Database

Information card for entry 4107219

Preview

Coordinates	4107219.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H25 F3 O3
Calculated formula	C20 H25 F3 O3
SMILES	c1(cc(cc(c1C1=C(C(C)(C)C)[C@](C(F)(F)F)(C(=O)OCC)O1)C)C)C
Title of publication	Catalytic Asymmetric Synthesis of Stable Oxetenes via Lewis Acid-Promoted [2 + 2] Cycloaddition
Authors of publication	Kohsuke Aikawa; Yūta Hioki; Natsumi Shimizu; Koichi Mikami
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	20092 - 20095
a	8.2308 ± 0.0017 Å
b	13.698 ± 0.003 Å
c	8.5629 ± 0.0018 Å
α	90°
β	92.556 ± 0.004°
γ	90°
Cell volume	964.5 ± 0.4 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0475
Residual factor for significantly intense reflections	0.0401
Weighted residual factors for significantly intense reflections	0.0955
Weighted residual factors for all reflections included in the refinement	0.101
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
178818 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/72.	4107219.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4107219.cif
54871	2012-04-30	cif/ Adding structures of 4107219 via cif-deposit CGI script.	4107219.cif