Crystallography Open Database

Information card for entry 8105550

Preview

Coordinates	8105550.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H21 N3 O7 S
Calculated formula	C20 H21 N3 O7 S
SMILES	S(=O)(C)C.OC(=O)c1ccc(c(N/N=C(\C(=O)Nc2ccccc2)C(=O)C)c1)C(=O)O
Title of publication	Crystal structure of (Z)-2-(2-(1,3-dioxo-1-(phenylamino)butan-2-ylidene)hydrazineyl) terephthalic acid-dimethylsulfoxide (1/1), C18H15N3O6 ⋅ C2H6OS
Authors of publication	Mammadova, Gunay Z.; Brito, Iván; Cárdenas, Alejandro
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2018
Journal volume	234
Journal issue	1
Pages of publication	83 - 85
a	15.762 ± 0.009 Å
b	6.013 ± 0.004 Å
c	22.264 ± 0.011 Å
α	90°
β	103.522 ± 0.019°
γ	90°
Cell volume	2052 ± 2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0923
Residual factor for significantly intense reflections	0.0484
Weighted residual factors for significantly intense reflections	0.1118
Weighted residual factors for all reflections included in the refinement	0.1348
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
276318 (current)	2022-06-28	cif/ Adding structures of 8105550 via cif-deposit CGI script.	8105550.cif