Crystallography Open Database

Information card for entry 1508485

Preview

Coordinates	1508485.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	3,5-bis(4-fluorophenyl)-4,5-dihydro-1H-pyrazole-1-carboxamide
Formula	C16 H13 F2 N3 O
Calculated formula	C16 H13 F2 N3 O
SMILES	Fc1ccc(C2=NN(C(=O)N)C(C2)c2ccc(F)cc2)cc1
Title of publication	Synthesis, Characterization and Crystal Structures of 3,5-Bis(4-fluorophenyl)-4,5-dihydro-1H-pyrazole-1-carboxamide and 3,5-Bis(4-fluorophenyl)-4,5-dihydro-1H-pyrazole-1-carbothioamide
Authors of publication	Jasinski, Jerry P.; Golen, James A.; Samshuddin, Seranthimata; Narayana, Badiadka; Yathirajan, Hemmige S.
Journal of publication	Crystals
Year of publication	2012
Journal volume	2
Journal issue	3
Pages of publication	1108 - 1115
a	17.6219 ± 0.0006 Å
b	10.8735 ± 0.0003 Å
c	15.3216 ± 0.0005 Å
α	90°
β	102.864 ± 0.003°
γ	90°
Cell volume	2862.11 ± 0.16 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0655
Residual factor for significantly intense reflections	0.0511
Weighted residual factors for significantly intense reflections	0.1333
Weighted residual factors for all reflections included in the refinement	0.1441
Goodness-of-fit parameter for all reflections included in the refinement	1.011
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1508485.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1508485.cif
69310	2012-12-08	cif/ Adding structures of 1508485 via cif-deposit CGI script.	1508485.cif