Crystallography Open Database

Information card for entry 1572816

Preview

Coordinates	1572816.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Methyl 2-[(<i>Z</i>)-5-methyl-2-oxoindolin-3-ylidene]hydrazinecarbodithioate
Formula	C11 H11 N3 O S2
Calculated formula	C11 H11 N3 O S2
SMILES	S=C(SC)N/N=C1\C(=O)Nc2c1cc(cc2)C
Title of publication	Methyl 2-[(Z)-5-methyl-2-oxoindolin-3-ylidene]hydrazinecarbodithioate
Authors of publication	Abdul Manan, Mohd Abdul Fatah; Cordes, David B.; McKay, Aidan P.
Journal of publication	IUCrData
Year of publication	2024
Journal volume	9
Journal issue	10
Pages of publication	x240967
a	4.9897 ± 0.0004 Å
b	21.8014 ± 0.0019 Å
c	11.3394 ± 0.0009 Å
α	90°
β	92.995 ± 0.008°
γ	90°
Cell volume	1231.84 ± 0.18 Å³
Cell temperature	125 K
Ambient diffraction temperature	125 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	0.1403
Residual factor for significantly intense reflections	0.0788
Weighted residual factors for significantly intense reflections	0.1493
Weighted residual factors for all reflections included in the refinement	0.1853
Goodness-of-fit parameter for all reflections included in the refinement	1.09
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
300370 (current)	2025-07-05	Updating bibliography information from the data sent by Robert McMeeking. cod/ (saulius@pterodaktilis)	1572816.cif
295378	2024-10-09	cif/ Adding structures of 1572816 via cif-deposit CGI script.	1572816.cif