Crystallography Open Database

Information card for entry 4102352

Preview

Coordinates	4102352.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H19 Cl O2
Calculated formula	C18 H19 Cl O2
SMILES	C1(=O)CC[C@@H]2[C@]1(CC=C1[C@@H]2CCc2c1ccc(c2)OC)Cl
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	6.5078 ± 0.0013 Å
b	16.614 ± 0.003 Å
c	13.417 ± 0.003 Å
α	90°
β	91.79 ± 0.03°
γ	90°
Cell volume	1449.9 ± 0.5 Å³
Cell temperature	20 K
Ambient diffraction temperature	20 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	0.0534
Residual factor for significantly intense reflections	0.0517
Weighted residual factors for significantly intense reflections	0.1266
Weighted residual factors for all reflections included in the refinement	0.1284
Goodness-of-fit parameter for all reflections included in the refinement	1.118
Diffraction radiation wavelength	0.41328 Å
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.	4102352.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4102352.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4102352.cif
25217	2011-09-09	../uploads/cif-deposit/cod/cif Adding structures of 4102352 via cif-deposit CGI script.	4102352.cif