Crystallography Open Database

Information card for entry 8102578

Preview

Coordinates	8102578.cif
External links	ChemSpider

Structure parameters

Chemical name	3-(furan-2-yl)-5-(4-methoxyphenyl)-1H-pyrazole, C~14~H~12~N~2~O~2~
Formula	C14 H12 N2 O2
Calculated formula	C14 H12 N2 O2
SMILES	COc1ccc(cc1)c1cc(c2ccco2)n[nH]1
Title of publication	Crystal structure of 3-(furan-2-yl)-5-(4-methoxyphenyl)-1H-pyrazole, C14H12N2O2
Authors of publication	Chun-Yang Zheng; Ting-Quan Sun
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2010
Journal volume	225
Journal issue	1
Pages of publication	47
a	15.4329 ± 0.0019 Å
b	4.1384 ± 0.0005 Å
c	18.362 ± 0.002 Å
α	90°
β	96.198 ± 0.002°
γ	90°
Cell volume	1165.9 ± 0.2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0869
Residual factor for significantly intense reflections	0.0644
Weighted residual factors for significantly intense reflections	0.1483
Weighted residual factors for all reflections included in the refinement	0.164
Goodness-of-fit parameter for all reflections included in the refinement	1.002
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
202018 (current)	2017-10-14	cif/ Marking COD entries in range 8 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	8102578.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	8102578.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8102578.cif
13317	2011-03-06	../uploads/cif-deposit/cod/cif Adding structures of 8102578 via cif-deposit CGI script.	8102578.cif