Crystallography Open Database

Information card for entry 4036520

Preview

Coordinates	4036520.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H10 Cl3 N3 O4
Calculated formula	C17 H10 Cl3 N3 O4
SMILES	Clc1c(n2ncc(c2c2ccccc2N(=O)=O)C(=O)OC)c(Cl)cc(Cl)c1
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	8.1048 ± 0.0003 Å
b	9.4611 ± 0.0004 Å
c	11.8699 ± 0.0006 Å
α	89.649 ± 0.004°
β	83.896 ± 0.004°
γ	77.526 ± 0.003°
Cell volume	883.53 ± 0.07 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0527
Residual factor for significantly intense reflections	0.0407
Weighted residual factors for significantly intense reflections	0.0986
Weighted residual factors for all reflections included in the refinement	0.1054
Goodness-of-fit parameter for all reflections included in the refinement	1.103
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.	4036520.cif