Crystallography Open Database

Information card for entry 4035736

Preview

Coordinates	4035736.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H12 N2 O2
Calculated formula	C15 H12 N2 O2
SMILES	O(c1nc2c(nc1)cccc2)c1ccc(OC)cc1
Title of publication	Pd/PTABS: Low Temperature Etherification of Chloroheteroarenes.
Authors of publication	Bhilare, Shatrughn; Murthy Bandaru, Siva Sankar; Shah, Jagrut; Chrysochos, Nicolas; Schulzke, Carola; Sanghvi, Yogesh S.; Kapdi, Anant R.
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	21
Pages of publication	13088 - 13102
a	5.301 ± 0.0004 Å
b	9.2387 ± 0.0005 Å
c	24.657 ± 0.002 Å
α	90°
β	90.116 ± 0.006°
γ	90°
Cell volume	1207.56 ± 0.15 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0603
Residual factor for significantly intense reflections	0.042
Weighted residual factors for significantly intense reflections	0.11
Weighted residual factors for all reflections included in the refinement	0.1258
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
227184 (current)	2019-11-11	cif/ Adding structures of 4035736 via cif-deposit CGI script.	4035736.cif