Crystallography Open Database

Information card for entry 1529448

Preview

Coordinates	1529448.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Organics
Formula	C15 H18 Cl N O2
Calculated formula	C15 H18 Cl N O2
SMILES	ClC12CC(=C3C(C=C1)(C=C2)CN(C3=O)C(C)(C)C)O
Title of publication	Hg(OTf)2 Catalyzed Intramolecular 1,4-Addition of Donor-Acceptor Cyclopropenes to Arenes.
Authors of publication	Deng, Yongming; Jing, Changcheng; Zavalij, Peter Y.; Doyle, Michael P.
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	17
Pages of publication	4312 - 4315
a	11.1941 ± 0.0017 Å
b	11.9877 ± 0.0018 Å
c	12.3151 ± 0.0019 Å
α	117.921 ± 0.002°
β	101.02 ± 0.002°
γ	90.422 ± 0.002°
Cell volume	1424.3 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0641
Residual factor for significantly intense reflections	0.0467
Weighted residual factors for significantly intense reflections	0.0928
Weighted residual factors for all reflections included in the refinement	0.1019
Goodness-of-fit parameter for all reflections included in the refinement	1.005
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1529448.cif
154788	2015-09-06	cif/ Updating files of 1529448 Original log message: Adding full bibliography for 1529448.cif.	1529448.cif
153634	2015-08-25	cif/ Adding structures of 1529448 via cif-deposit CGI script.	1529448.cif