Crystallography Open Database

Information card for entry 7112003

7112002 << 7112003 >> 7112004

Preview

Coordinates	7112003.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H30 Cl4 N2 O
Calculated formula	C16 H30 Cl4 N2 O
SMILES	C1(=O)[C@@H]([C@]2(CCC[C@H](C)N12)C)[NH+](C(C)C)C(C)C.C(Cl)(Cl)Cl.[Cl-].C1(=O)[C@H]([C@@]2(CCC[C@@H](C)N12)C)[NH+](C(C)C)C(C)C.C(Cl)(Cl)Cl.[Cl-]
Title of publication	Diastereoselective synthesis of a bicyclic beta-lactam with penicillin G-like spectrum of activity by carbonylation of an acyclic diaminocarbene
Authors of publication	Tim Schulz; Christian Farber; Michael Leibold; Clemens Bruhn; Pascal Prochnow; Julia E. Bandow; Tanja Schneider; Timo Porsch; Max C. Holthausen; Ulrich Siemeling
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	2341
a	7.0484 ± 0.0006 Å
b	10.8646 ± 0.0009 Å
c	14.7271 ± 0.0014 Å
α	90.854 ± 0.007°
β	99.683 ± 0.007°
γ	105.453 ± 0.007°
Cell volume	1069.4 ± 0.17 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0572
Residual factor for significantly intense reflections	0.0522
Weighted residual factors for significantly intense reflections	0.1532
Weighted residual factors for all reflections included in the refinement	0.1574
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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
180234 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/20.	7112003.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7112003.cif
103335	2014-02-28	cif/ Adding structures of 7112003 via cif-deposit CGI script.	7112003.cif