Crystallography Open Database

Information card for entry 8104980

Preview

Coordinates	8104980.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H15 N3 O3
Calculated formula	C16 H15 N3 O3
SMILES	c1(ccncc1)C(=O)N/N=C(\CCC(=O)O)c1ccccc1
Title of publication	The crystal structure of 4-phenyl-4-[2-(pyridine-4-carbonyl)hydrazinylidene]butanoic acid, C16H15N3O3
Authors of publication	Setshedi, Itumeleng B.; Smith, Mark G.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2022
Journal volume	237
Journal issue	1
Pages of publication	133 - 134
a	9.4957 ± 0.0003 Å
b	18.2275 ± 0.0005 Å
c	9.0896 ± 0.0003 Å
α	90°
β	114.372 ± 0.001°
γ	90°
Cell volume	1433.05 ± 0.08 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0433
Residual factor for significantly intense reflections	0.038
Weighted residual factors for significantly intense reflections	0.098
Weighted residual factors for all reflections included in the refinement	0.1011
Goodness-of-fit parameter for all reflections included in the refinement	1.073
Diffraction radiation probe	x-ray
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
274174 (current)	2022-03-31	cif/ Adding structures of 8104980 via cif-deposit CGI script.	8104980.cif