Crystallography Open Database

Information card for entry 4102351

Preview

Coordinates	4102351.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H21 Br O2
Calculated formula	C19 H21 Br O2
SMILES	Br[C@]12C(=O)CCC[C@H]1[C@@H]1C(=CC2)c2c(CC1)cc(cc2)OC
Title of publication	Stereoselective Construction of Halogenated Quaternary Stereogenic Centers via Catalytic Asymmetric Diels-Alder Reaction
Authors of publication	Kazutaka Shibatomi; Kentaro Futatsugi; Fumito Kobayashi; Seiji Iwasa; Hisashi Yamamoto
Journal of publication	Journal of the American Chemical Society
Year of publication	2010
Journal volume	132
Pages of publication	5625 - 5627
a	7.0708 ± 0.0015 Å
b	16.433 ± 0.003 Å
c	13.37 ± 0.003 Å
α	90°
β	92.797 ± 0.003°
γ	90°
Cell volume	1551.7 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0306
Residual factor for significantly intense reflections	0.0283
Weighted residual factors for significantly intense reflections	0.0595
Weighted residual factors for all reflections included in the refinement	0.06
Goodness-of-fit parameter for all reflections included in the refinement	0.974
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
178769 (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 4/10/23.	4102351.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4102351.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4102351.cif
25216	2011-09-09	../uploads/cif-deposit/cod/cif Adding structures of 4102351 via cif-deposit CGI script.	4102351.cif