Crystallography Open Database

Information card for entry 8106075

Preview

Coordinates	8106075.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H15 Cl0 N3 O2 S
Calculated formula	C16 H15 N3 O2 S
SMILES	S=C(N/N=C/c1ccccc1C(=O)O)Nc1c(C)cccc1
Title of publication	The crystal structure of (E)-2-((2-(o-tolylcarbamothioyl)hydrazono)methyl)benzoic acid, C16H15N3O2S
Authors of publication	Xi-Shi, Tai; Peng-Fei, Li; Qing-Yun, Liu
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2018
Journal volume	233
Journal issue	1
Pages of publication	137 - 138
a	7.6394 ± 0.0015 Å
b	9.2445 ± 0.0018 Å
c	11.428 ± 0.002 Å
α	98.75 ± 0.03°
β	106.34 ± 0.03°
γ	91.18 ± 0.03°
Cell volume	763.7 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0573
Residual factor for significantly intense reflections	0.0548
Weighted residual factors for significantly intense reflections	0.1384
Weighted residual factors for all reflections included in the refinement	0.1411
Goodness-of-fit parameter for all reflections included in the refinement	1.014
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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