Crystallography Open Database

Information card for entry 1540600

Preview

Coordinates	1540600.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H18 Cl N O
Calculated formula	C29 H18 Cl N O
SMILES	Clc1ccc(c2nc3c4c(C(=C(Oc4c2)c2ccccc2)c2ccccc2)ccc3)cc1
Title of publication	Ruthenium(II) Catalyzed Regiospecific C-H/O-H Annulations of Directing Arenes via Weak Coordination.
Authors of publication	Banerjee, Arghya; Santra, Sourav Kumar; Mohanta, Prakash Ranjan; Patel, Bhisma K.
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	22
Pages of publication	5678 - 5681
a	9.6188 ± 0.0004 Å
b	10.5071 ± 0.0004 Å
c	11.1216 ± 0.0004 Å
α	94.256 ± 0.002°
β	104.939 ± 0.002°
γ	102.615 ± 0.002°
Cell volume	1049.6 ± 0.07 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	0.0454
Residual factor for significantly intense reflections	0.0355
Weighted residual factors for significantly intense reflections	0.0998
Weighted residual factors for all reflections included in the refinement	0.111
Goodness-of-fit parameter for all reflections included in the refinement	1.094
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
170750 (current)	2015-12-06	cif/ Adding structures of 1540600 via cif-deposit CGI script.	1540600.cif