Crystallography Open Database

Information card for entry 4025256

Preview

Coordinates	4025256.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22.25 H35.5 Cl2.5 N3 O9.25 S
Calculated formula	C22.255 H35.51 Cl2.51 N3 O9.25 S
Title of publication	Chiral Bifunctional Thiourea-Catalyzed Enantioselective Michael Addition of Ketones to Nitrodienes
Authors of publication	Hai Ma; Kun Liu; Fa-Guang Zhang; Chuan-Le Zhu; Jing Nie; Jun-An Ma
Journal of publication	Journal of Organic Chemistry
Year of publication	2010
Journal volume	75
Pages of publication	1402 - 1409
a	19.573 ± 0.01 Å
b	8.953 ± 0.004 Å
c	21.212 ± 0.01 Å
α	90°
β	116.452 ± 0.005°
γ	90°
Cell volume	3328 ± 3 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0796
Residual factor for significantly intense reflections	0.0686
Weighted residual factors for significantly intense reflections	0.1917
Weighted residual factors for all reflections included in the refinement	0.2051
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4025256.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4025256.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4025256.cif
11029	2011-02-14	../uploads/cif-deposit/cod/cif Adding structures of 4025256 via cif-deposit CGI script.	4025256.cif