Crystallography Open Database

Information card for entry 1504506

Preview

Coordinates	1504506.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H24 Cl N O3
Calculated formula	C22 H24 Cl N O3
SMILES	Clc1ccccc1[C@H]1N(C(=O)[C@]1(c1ccccc1)CC)C(=O)OC(C)(C)C
Title of publication	Chiral N-heterocyclic carbene catalyzed staudinger reaction of ketenes with imines: highly enantioselective synthesis of N-Boc beta-lactams.
Authors of publication	Zhang, Yan-Rong; He, Lin; Wu, Xu; Shao, Pan-Lin; Ye, Song
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	2
Pages of publication	277 - 280
a	8.053 ± 0.0016 Å
b	13.987 ± 0.003 Å
c	9.301 ± 0.0019 Å
α	90°
β	95.53 ± 0.03°
γ	90°
Cell volume	1042.8 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.047
Residual factor for significantly intense reflections	0.0411
Weighted residual factors for significantly intense reflections	0.108
Weighted residual factors for all reflections included in the refinement	0.1116
Goodness-of-fit parameter for all reflections included in the refinement	1.027
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1504506.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504506.cif
42122	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504506 via cif-deposit CGI script.	1504506.cif