Crystallography Open Database

Information card for entry 8103173

Preview

Coordinates	8103173.cif

Structure parameters

Formula	C23 H20 N4 O3
Calculated formula	C23 H20 N4 O3
Title of publication	Crystal structure of 1-(4-ethylphenyl)-2-nicotinoyl-3-(1H-benzo[d]-1,2,3-triazol-1-yl)-1-oxopropan, C23H20N4O3
Authors of publication	Wu-Lan Zeng
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2011
Journal volume	226
Journal issue	3
Pages of publication	407
a	19.43 ± 0.004 Å
b	5.3621 ± 0.0011 Å
c	19.692 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	2051.6 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.1394
Residual factor for significantly intense reflections	0.0513
Weighted residual factors for significantly intense reflections	0.104
Weighted residual factors for all reflections included in the refinement	0.1332
Goodness-of-fit parameter for all reflections included in the refinement	0.986
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
211175 (current)	2018-09-26	cif/ Removing _chemical_name_systematic and _chemical_name_common data items with placeholder values from 513 entries in range 8.	8103173.cif
176728	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 8.	8103173.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8103173.cif
29175	2011-11-02	../uploads/cif-deposit/cod/cif Adding structures of 8103173 via cif-deposit CGI script.	8103173.cif