Crystallography Open Database

Information card for entry 1564264

Preview

Coordinates	1564264.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H18 Cl N O3
Calculated formula	C18 H18 Cl N O3
SMILES	Clc1ncccc1[C@@H]1[C@](C(=O)OC)(c2cc(ccc2OC)C)C1
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	8.77283 ± 0.00016 Å
b	12.4768 ± 0.0002 Å
c	15.4124 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1686.99 ± 0.05 Å³
Cell temperature	102 ± 3 K
Ambient diffraction temperature	102 ± 3 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0281
Residual factor for significantly intense reflections	0.0251
Weighted residual factors for significantly intense reflections	0.0632
Weighted residual factors for all reflections included in the refinement	0.0642
Goodness-of-fit parameter for all reflections included in the refinement	1.0429
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.	1564264.cif