Crystallography Open Database

Information card for entry 1564262

Preview

Coordinates	1564262.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H12 Br Cl4 N O2
Calculated formula	C17 H12 Br Cl4 N O2
SMILES	Brc1ccc(cc1)[C@]1(C(=O)OCC(Cl)(Cl)Cl)C[C@@H]1c1ccc(Cl)nc1
Title of publication	Asymmetric synthesis of pharmaceutically relevant 1-aryl-2-heteroaryl- and 1,2-diheteroarylcyclopropane-1-carboxylates
Authors of publication	Sharland, Jack C.; Wei, Bo; Hardee, David J.; Hodges, Timothy R.; Gong, Wei; Voight, Eric A.; Davies, Huw M. L.
Journal of publication	Chemical Science
Year of publication	2021
a	5.95245 ± 0.00014 Å
b	9.286 ± 0.0002 Å
c	16.6609 ± 0.0004 Å
α	90°
β	96.22 ± 0.002°
γ	90°
Cell volume	915.5 ± 0.04 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 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	0.0288
Residual factor for significantly intense reflections	0.0244
Weighted residual factors for significantly intense reflections	0.05
Weighted residual factors for all reflections included in the refinement	0.051
Goodness-of-fit parameter for all reflections included in the refinement	0.9915
Diffraction radiation probe	x-ray
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
267795 (current)	2021-07-29	cif/ Adding structures of 1564262, 1564263, 1564264 via cif-deposit CGI script.	1564262.cif