Crystallography Open Database

Information card for entry 4036521

Preview

Coordinates	4036521.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H10 N4 O2
Calculated formula	C16 H10 N4 O2
SMILES	O=N(=O)c1c(c2n(ncc2C#N)c2ccccc2)cccc1
Title of publication	Synthesis and Rotational Isomerism of 1-Substituted Methyl (S)-[5-(2-Nitrophenyl)-1H-pyrazole-4-carbonyl]alaninates.
Authors of publication	Šenica, Luka; Stopar, Karmen; Friedrich, Miha; Grošelj, Uroš; Plavec, Janez; Počkaj, Marta; Podlipnik, Črtomir; Štefane, Bogdan; Svete, Jurij
Journal of publication	The Journal of organic chemistry
Year of publication	2016
Journal volume	81
Journal issue	1
Pages of publication	146 - 161
a	7.9251 ± 0.0004 Å
b	8.593 ± 0.0005 Å
c	11.6468 ± 0.0007 Å
α	69.962 ± 0.005°
β	74.221 ± 0.005°
γ	85.653 ± 0.004°
Cell volume	716.93 ± 0.08 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0853
Residual factor for significantly intense reflections	0.0652
Weighted residual factors for significantly intense reflections	0.1859
Weighted residual factors for all reflections included in the refinement	0.201
Goodness-of-fit parameter for all reflections included in the refinement	1.081
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
234808 (current)	2019-11-23	cif/ Adding structures of 4036518, 4036519, 4036520, 4036521, 4036522 via cif-deposit CGI script.	4036521.cif