Crystallography Open Database

Information card for entry 1543741

Preview

Coordinates	1543741.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H22 Cl N O2
Calculated formula	C18 H22 Cl N O2
SMILES	Clc1nc2c(cc1[C@@H](O)[C@H](C=C)CCCC)cc(OC)cc2.Clc1nc2c(cc1[C@H](O)[C@@H](C=C)CCCC)cc(OC)cc2
Title of publication	A multicomponent approach for the preparation of homoallylic alcohols
Authors of publication	Poh, Jian-Siang; Lau, Shing-Hing; Dykes, Iain G.; Tran, Duc N.; Battilocchio, Claudio; Ley, Steven V.
Journal of publication	Chem. Sci.
Year of publication	2016
Journal volume	7
Journal issue	11
Pages of publication	6803
a	9.4679 ± 0.0001 Å
b	11.3192 ± 0.0002 Å
c	16.4547 ± 0.0003 Å
α	90.276 ± 0.001°
β	105.53 ± 0.001°
γ	90.509 ± 0.001°
Cell volume	1698.94 ± 0.05 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0505
Residual factor for significantly intense reflections	0.0386
Weighted residual factors for significantly intense reflections	0.0894
Weighted residual factors for all reflections included in the refinement	0.0962
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
188064 (current)	2016-11-08	cif/ Updating files of 1543741 Original log message: Adding full bibliography for 1543741.cif.	1543741.cif
184695	2016-07-28	cif/ Adding structures of 1543741 via cif-deposit CGI script.	1543741.cif