Crystallography Open Database

Information card for entry 2023121

2023120 << 2023121 >> 2023122

Preview

Coordinates	2023121.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	(<i>Z</i>)-4-Oxo-4-{phenyl[(thiophen-2-yl)methyl]amino}but-2-enoic acid
Formula	C15 H13 N O3 S
Calculated formula	C15 H13 N O3 S
Title of publication	Crystal structure and Hirshfeld surface analysis of (Z)-4-oxo-4-{phenyl[(thiophen-2-yl)methyl]amino}but-2-enoic acid
Authors of publication	Podrezova, Alexandra G.; Nikitina, Eugeniya V.; Grigoriev, Mikhail S.; Akkurt, Mehmet; Hasanov, Khudayar I.; Sadikhov, Nurlana D.; Bhattarai, Ajaya
Journal of publication	Acta Crystallographica Section E Crystallographic Communications
Year of publication	2024
Journal volume	80
Journal issue	6
a	9.8042 ± 0.0008 Å
b	9.4258 ± 0.0008 Å
c	15.4065 ± 0.0013 Å
α	90°
β	108.455 ± 0.003°
γ	90°
Cell volume	1350.5 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0536
Residual factor for significantly intense reflections	0.0378
Weighted residual factors for significantly intense reflections	0.089
Weighted residual factors for all reflections included in the refinement	0.0974
Goodness-of-fit parameter for all reflections included in the refinement	1.026
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
291816 (current)	2024-05-11	cif/ Adding structures of 2023121 via cif-deposit CGI script.	2023121.cif