Crystallography Open Database

Information card for entry 4027152

Preview

Coordinates	4027152.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H21 Cl O3
Calculated formula	C18 H21 Cl O3
Title of publication	Enantioselective Synthesis of 3,4-Dihydropyran Derivatives via Organocatalytic Michael Reaction of α,β-Unsaturated Enones
Authors of publication	Yangbin Liu; Xiaohua Liu; Min Wang; Peng He; Lili Lin; Xiaoming Feng
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	4136 - 4142
a	9.4223 ± 0.0004 Å
b	12.535 ± 0.0007 Å
c	14.9465 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	1765.31 ± 0.16 Å³
Cell temperature	293.15 K
Ambient diffraction temperature	293.15 K
Number of distinct elements	4
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	0.0708
Residual factor for significantly intense reflections	0.0465
Weighted residual factors for significantly intense reflections	0.0871
Weighted residual factors for all reflections included in the refinement	0.1
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178450 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/71.	4027152.cif
81220	2013-04-14	cif/ Adding structures of 4027152 via cif-deposit CGI script.	4027152.cif