Crystallography Open Database

Information card for entry 4036522

Preview

Coordinates	4036522.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H18 Cl N3 O3
Calculated formula	C20 H18 Cl N3 O3
SMILES	Clc1c(n2ncc(c2c2ccccc2)C(=O)N[C@@H](C)C(=O)OC)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	9.8681 ± 0.0003 Å
b	19.3196 ± 0.0006 Å
c	11.1852 ± 0.0004 Å
α	90°
β	111.754 ± 0.002°
γ	90°
Cell volume	1980.57 ± 0.11 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1419
Residual factor for significantly intense reflections	0.076
Weighted residual factors for significantly intense reflections	0.1983
Weighted residual factors for all reflections included in the refinement	0.2475
Goodness-of-fit parameter for all reflections included in the refinement	1.128
Diffraction radiation wavelength	0.71072 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.	4036522.cif