Crystallography Open Database

Information card for entry 8103242

Preview

Coordinates	8103242.cif
External links	PubChem

Structure parameters

Chemical name	[3,5-dimethyl-4-(prop-2-ynyl)-1H-pyrazol-1-yl](furan-2-yl)methanone
Formula	C13 H12 N2 O2
Calculated formula	C13 H12 N2 O2
SMILES	n1(nc(c(c1C)CC#C)C)C(=O)c1occc1
Title of publication	Crystal structure of [3,5-dimethyl-4-(prop-2-ynyl)-1H-pyrazol-1-yl](2-furyl)methanone, C13H12N2O2
Authors of publication	Kairat Beketov; Svetlana Vizer; Kazbek Yerzhanov
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2011
Journal volume	226
Journal issue	4
Pages of publication	569
a	7.928 ± 0.0016 Å
b	16.358 ± 0.003 Å
c	9.506 ± 0.0019 Å
α	90°
β	106.44 ± 0.03°
γ	90°
Cell volume	1182.4 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.1802
Residual factor for significantly intense reflections	0.0641
Weighted residual factors for significantly intense reflections	0.159
Weighted residual factors for all reflections included in the refinement	0.2092
Goodness-of-fit parameter for all reflections included in the refinement	0.92
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
301880 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure.	8103242.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	8103242.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8103242.cif
32584	2012-02-09	../uploads/cif-deposit/cod/cif Adding structures of 8103242 via cif-deposit CGI script.	8103242.cif