Crystallography Open Database

Information card for entry 1505678

Preview

Coordinates	1505678.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H16 F N3 O2
Calculated formula	C21 H16 F N3 O2
SMILES	c1cccc2c1C(=N\NC(=O)c1ccncc1)\CC(c1ccc(cc1)F)O2
Title of publication	Microwave-Assisted Reaction of 2‘-Hydroxychalcones with Hydrazides to Synthesize Flavanone Hydrazone and 4,5-Dihydropyrazole Derivatives
Authors of publication	Nie, Aihua; Huang, Ziwei
Journal of publication	Journal of Combinatorial Chemistry
Year of publication	2006
Journal volume	8
Journal issue	5
Pages of publication	655
a	11.654 ± 0.005 Å
b	5.471 ± 0.002 Å
c	26.609 ± 0.01 Å
α	90°
β	102.416 ± 0.006°
γ	90°
Cell volume	1656.9 ± 1.1 Å³
Cell temperature	208 ± 2 K
Ambient diffraction temperature	208 ± 2 K
Number of distinct elements	5
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	0.0695
Residual factor for significantly intense reflections	0.0505
Weighted residual factors for significantly intense reflections	0.1191
Weighted residual factors for all reflections included in the refinement	0.1279
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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.	1505678.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505678.cif
47368	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1505678 via cif-deposit CGI script.	1505678.cif