Crystallography Open Database

Information card for entry 4107220

Preview

Coordinates	4107220.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H28 Cl F3 O7
Calculated formula	C25 H28 Cl F3 O7
SMILES	Clc1cccc(C(=O)O[C@H](c2ccc(OC)cc2)[C@@]([C@@](O)(C(=O)OCC)C(F)(F)F)(O)CCCC)c1
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	5.8129 ± 0.0006 Å
b	21.954 ± 0.002 Å
c	40.108 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	5118.4 ± 0.9 Å³
Cell temperature	93 ± 0.1 K
Ambient diffraction temperature	93 ± 0.1 K
Number of distinct elements	5
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	0.077
Residual factor for significantly intense reflections	0.0491
Weighted residual factors for significantly intense reflections	0.0908
Weighted residual factors for all reflections included in the refinement	0.1009
Goodness-of-fit parameter for all reflections included in the refinement	0.995
Diffraction radiation wavelength	0.71073 Å
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.	4107220.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4107220.cif
54872	2012-04-30	cif/ Adding structures of 4107220 via cif-deposit CGI script.	4107220.cif