Crystallography Open Database

Information card for entry 1514392

Preview

Coordinates	1514392.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H56 Cl N O5
Calculated formula	C42 H56 Cl N O5
SMILES	COc1c(cc(cc1C(C)(C)C)C(N1C(=O)OC(=O)[C@]1(C)[C@@H](c1ccccc1)Cl)c1cc(c(c(c1)C(C)(C)C)OC)C(C)(C)C)C(C)(C)C.COc1c(cc(cc1C(C)(C)C)C(N1C(=O)OC(=O)[C@@]1(C)[C@H](c1ccccc1)Cl)c1cc(c(c(c1)C(C)(C)C)OC)C(C)(C)C)C(C)(C)C
Title of publication	Multifaceted interception of 2-chloro-2-oxoacetic anhydrides: a catalytic asymmetric synthesis of β-lactams
Authors of publication	Huang, Li; Zhao, Wenjun; Staples, Richard J.; Wulff, William D.
Journal of publication	Chemical Science
Year of publication	2013
Journal volume	4
Journal issue	2
Pages of publication	622
a	11.4992 ± 0.0007 Å
b	24.3436 ± 0.0015 Å
c	15.0944 ± 0.001 Å
α	90°
β	112.268 ± 0.001°
γ	90°
Cell volume	3910.3 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0931
Residual factor for significantly intense reflections	0.0649
Weighted residual factors for significantly intense reflections	0.176
Weighted residual factors for all reflections included in the refinement	0.1983
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	1514392.cif
110116	2014-04-18	cif/ Adding structures of 1514392, 1514393, 1514394 via cif-deposit CGI script.	1514392.cif