Crystallography Open Database

Information card for entry 2202550

2202549 << 2202550 >> 2202551

Preview

Structure parameters

Chemical name	4-Amino-2-(p-chlorophenyl)-5-methyl-3,4-dihydro-2H-1,2,4-triazol-3-one
Formula	C9 H9 Cl N4 O
Calculated formula	C9 H9 Cl N4 O
SMILES	Clc1ccc(n2nc(n(N)c2=O)C)cc1
Title of publication	4-Amino-2-(<i>p</i>-chlorophenyl)-5-methyl-3,4-dihydro-2<i>H</i>-1,2,4-triazol-3-one
Authors of publication	Thamotharan, S.; Parthasarathi, V.; Kavali, Jyoti R.; Badami, Bharati; Schenk, Kurt J.
Journal of publication	Acta Crystallographica Section E
Year of publication	2003
Journal volume	59
Journal issue	7
Pages of publication	o964 - o966
a	4.0135 ± 0.0008 Å
b	11.691 ± 0.002 Å
c	11.986 ± 0.002 Å
α	117.09 ± 0.03°
β	90.79 ± 0.03°
γ	91.89 ± 0.03°
Cell volume	500.2 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0482
Residual factor for significantly intense reflections	0.0422
Weighted residual factors for significantly intense reflections	0.1117
Weighted residual factors for all reflections included in the refinement	0.1173
Goodness-of-fit parameter for all reflections included in the refinement	1.062
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Version history is temporarily not available due to server issues.