Crystallography Open Database

Information card for entry 2022939

2022938 << 2022939 >> 2022940

Preview

Coordinates	2022939.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	(2<i>Z</i>)-3-Oxo-<i>N</i>-phenyl-2-[(1<i>H</i>-pyrrol-2-yl)methylidene]butanamide monohydrate
Formula	C15 H16 N2 O3
Calculated formula	C15 H16 N2 O3
Title of publication	Crystal structure and Hirshfeld surface analysis of (2Z)-3-oxo-N-phenyl-2-[(1H-pyrrol-2-yl)methylidene]butanamide monohydrate
Authors of publication	Safarova, Ayten S.; Khalilov, Ali N.; Akkurt, Mehmet; Brito, Ivan; Bhattarai, Ajaya; Naghiyev, Farid N.; Mamedov, Ibrahim G.
Journal of publication	Acta Crystallographica Section E Crystallographic Communications
Year of publication	2023
Journal volume	79
Journal issue	12
Pages of publication	1142 - 1146
a	13.742 ± 0.0013 Å
b	8.8912 ± 0.0013 Å
c	23.114 ± 0.002 Å
α	90°
β	94.742 ± 0.004°
γ	90°
Cell volume	2814.5 ± 0.5 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.0836
Residual factor for significantly intense reflections	0.0411
Weighted residual factors for significantly intense reflections	0.0876
Weighted residual factors for all reflections included in the refinement	0.1085
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
288941 (current)	2024-01-07	cif/ Updating files of 2022939 Original log message: Adding full bibliography for 2022939.cif.	2022939.cif
287606	2023-11-15	cif/ hkl/ Adding structures of 2022939 via cif-deposit CGI script.	2022939.cif