Crystallography Open Database

Information card for entry 4032153

Preview

Coordinates	4032153.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H15 N3 O3
Calculated formula	C19 H15 N3 O3
SMILES	O=C(OCC)c1nnc(nc1C(=O)c1ccccc1)c1ccccc1
Title of publication	Unexpected O-H Insertion of Rhodium-Azavinylcarbenes with N-Acylhydrazones: Divergent Synthesis of 3,6-Disubstituted- and 3,5,6-Trisubstituted-1,2,4-Triazines.
Authors of publication	Meng, Jiang; Wen, Min; Zhang, Shiwei; Pan, Peiwen; Yu, Xingxin; Deng, Wei-Ping
Journal of publication	The Journal of organic chemistry
Year of publication	2017
Journal volume	82
Journal issue	3
Pages of publication	1676 - 1687
a	7.8797 ± 0.0011 Å
b	10.6151 ± 0.0016 Å
c	19.258 ± 0.003 Å
α	90°
β	96.963 ± 0.003°
γ	90°
Cell volume	1598.9 ± 0.4 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 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	0.0784
Residual factor for significantly intense reflections	0.0628
Weighted residual factors for significantly intense reflections	0.17
Weighted residual factors for all reflections included in the refinement	0.1797
Goodness-of-fit parameter for all reflections included in the refinement	0.861
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
193600 (current)	2017-03-04	cif/ Updating files of 4032153 Original log message: Adding full bibliography for 4032153.cif.	4032153.cif
190934	2017-01-26	cif/ Adding structures of 4032153 via cif-deposit CGI script.	4032153.cif