Crystallography Open Database

Information card for entry 4124258

Preview

Coordinates	4124258.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H12 O3
Calculated formula	C15 H12 O3
SMILES	O=C1O[C@@](c2c1cccc2)(CO)c1ccccc1
Title of publication	Asymmetric Fluorolactonization with a Bifunctional Hydroxyl Carboxylate Catalyst.
Authors of publication	Egami, Hiromichi; Asada, Junshi; Sato, Kentaro; Hashizume, Daisuke; Kawato, Yuji; Hamashima, Yoshitaka
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	32
Pages of publication	10132 - 10135
a	8.8064 ± 0.00016 Å
b	5.77199 ± 0.0001 Å
c	11.9726 ± 0.0002 Å
α	90°
β	111.463 ± 0.0011°
γ	90°
Cell volume	566.371 ± 0.018 Å³
Cell temperature	90 K
Ambient diffraction temperature	90 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0352
Residual factor for significantly intense reflections	0.033
Weighted residual factors for significantly intense reflections	0.0783
Weighted residual factors for all reflections included in the refinement	0.0875
Goodness-of-fit parameter for all reflections included in the refinement	1.099
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
154660 (current)	2015-09-06	cif/ Updating files of 4124258 Original log message: Adding full bibliography for 4124258.cif.	4124258.cif
153320	2015-08-11	cif/ Adding structures of 4124258 via cif-deposit CGI script.	4124258.cif