Crystallography Open Database

Information card for entry 4106591

Preview

Coordinates	4106591.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H32 Cl2 N2 O4
Calculated formula	C29 H32 Cl2 N2 O4
SMILES	C1(=O)C[C@H]([C@H](/C=C/c2ccc(cc2)OC)N1c1ccccc1)C(=O)[O-].c1(ccccc1)[C@H](C)[NH3+].C(Cl)Cl
Title of publication	N-Heterocyclic Carbene and Brønsted Acid Cooperative Catalysis: Asymmetric Synthesis of trans-γ-Lactams
Authors of publication	Xiaodan Zhao; Daniel A. DiRocco; Tomislav Rovis
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	12466 - 12469
a	6.0055 ± 0.0002 Å
b	27.8264 ± 0.0008 Å
c	8.3886 ± 0.0002 Å
α	90°
β	99.216 ± 0.002°
γ	90°
Cell volume	1383.74 ± 0.07 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0774
Residual factor for significantly intense reflections	0.0589
Weighted residual factors for significantly intense reflections	0.1588
Weighted residual factors for all reflections included in the refinement	0.1787
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
178811 (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 4/10/65.	4106591.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106591.cif
53393	2012-04-19	cif/ Adding structures of 4106591 via cif-deposit CGI script.	4106591.cif