Crystallography Open Database

Information card for entry 8106955

Preview

Coordinates	8106955.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(2Z)-3-hydroxy-1-(1,5-dimethyl-1H-pyrazol-3-yl)but-2-en-1-one
Formula	C9 H12 N2 O2
Calculated formula	C9 H12 N2 O2
SMILES	O/C(=C\C(=O)c1nn(c(c1)C)C)C
Title of publication	Crystal structure of (Z)-1-(1,5-dimethyl-1H-pyrazol-3-yl)-3-hydroxybut-2-en-1-one C9H12N2O2
Authors of publication	Radi, Smaail; Tighadouini, Said; Hadda, Taibi Ben; Akkurt, Mehmet; Özdemir, Namık; Sirajuddin, Muhammad; Mabkhot, Yahia N.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2016
Journal volume	231
Journal issue	2
Pages of publication	617 - 618
a	6.6954 ± 0.0007 Å
b	7.6325 ± 0.0008 Å
c	9.8928 ± 0.0011 Å
α	95.908 ± 0.009°
β	92.81 ± 0.009°
γ	108.36 ± 0.008°
Cell volume	475.49 ± 0.09 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1012
Residual factor for significantly intense reflections	0.0606
Weighted residual factors for significantly intense reflections	0.1376
Weighted residual factors for all reflections included in the refinement	0.1549
Goodness-of-fit parameter for all reflections included in the refinement	1.091
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
282006 (current)	2023-03-23	cif/ Adding structures of 8106955 via cif-deposit CGI script.	8106955.cif