Crystallography Open Database

Information card for entry 2238856

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Structure parameters

Common name	4-Hydroxy-3-methoxybenzaldehyde thiosemicarbazone
Chemical name	4-Hydroxy-3-methoxybenzaldehyde thiosemicarbazone
Formula	C9 H11 N3 O2 S
Calculated formula	C9 H11 N3 O2 S
SMILES	COc1cc(/C=N/NC(=S)N)ccc1O
Title of publication	4-Hydroxy-3-methoxybenzaldehyde thiosemicarbazone
Authors of publication	de Oliveira, Adriano Bof; Feitosa, Bárbara Regina Santos; Näther, Christian; Jess, Inke
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	12
Pages of publication	o1861
a	4.5886 ± 0.0005 Å
b	8.5213 ± 0.0011 Å
c	13.9621 ± 0.0015 Å
α	75.898 ± 0.013°
β	87.669 ± 0.013°
γ	77.58 ± 0.014°
Cell volume	517.05 ± 0.11 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0447
Residual factor for significantly intense reflections	0.0359
Weighted residual factors for significantly intense reflections	0.0957
Weighted residual factors for all reflections included in the refinement	0.1
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

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