Crystallography Open Database

Information card for entry 8107447

Preview

Coordinates	8107447.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H23 N5 O6
Calculated formula	C21 H23 N5 O6
SMILES	O=C(OCC)C1=C(NC(=C(C1c1nnn(c1)c1ccccc1N(=O)=O)C(=O)OCC)C)C
Title of publication	One-pot synthesis and crystal structure of diethyl 2,6-dimethyl-4-(1-(2-nitrophenyl)-1H-1,2,3-triazol-4-yl)-1,4-dihydropyridine-3,5-dicarboxylate, C21H23N5O6
Authors of publication	Konovalova, Irina S.; Geleverya, Anna O.; Kovalenko, Sergiy M.; Reiss, Guido J.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2023
Journal volume	238
Journal issue	2
Pages of publication	381 - 384
a	8.4861 ± 0.0004 Å
b	16.3198 ± 0.0008 Å
c	15.8521 ± 0.0008 Å
α	90°
β	97.605 ± 0.005°
γ	90°
Cell volume	2176.07 ± 0.19 Å³
Cell temperature	290 ± 2 K
Ambient diffraction temperature	290 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	0.0642
Residual factor for significantly intense reflections	0.0463
Weighted residual factors for significantly intense reflections	0.1054
Weighted residual factors for all reflections included in the refinement	0.1203
Goodness-of-fit parameter for all reflections included in the refinement	1.054
Diffraction radiation probe	x-ray
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
285113 (current)	2023-07-10	cif/ Adding structures of 8107447 via cif-deposit CGI script.	8107447.cif