Crystallography Open Database

Information card for entry 2202565

2202564 << 2202565 >> 2202566

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Coordinates	Coordinates are not available: file is not found.
Structure factors	2202565.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	Ethyl 4-[1-(4-bromophenyl)-3-methyl-5-oxo-4,5-dihydro- 1H-1,2,4-triazol-4-yliminomethyl]phenoxyacetate
Formula	C20 H19 Br N4 O4
Calculated formula	C20 H19 Br N4 O4
SMILES	Brc1ccc(n2nc(n(/N=C/c3ccc(OCC(=O)OCC)cc3)c2=O)C)cc1
Title of publication	Ethyl 4-[1-(4-bromophenyl)-3-methyl-5-oxo-4,5-dihydro-1<i>H</i>-1,2,4-triazol-4-yliminomethyl]phenoxyacetate
Authors of publication	Thamotharan, S; Parthasarathi, V; Sunagar, Vinay; Badami, Bharati; Schenk, Kurt J.
Journal of publication	Acta Crystallographica Section E
Year of publication	2003
Journal volume	59
Journal issue	9
Pages of publication	o1272 - o1274
a	8.5176 ± 0.0007 Å
b	15.5566 ± 0.0012 Å
c	17.2643 ± 0.0015 Å
α	113.407 ± 0.006°
β	94.601 ± 0.007°
γ	103.763 ± 0.006°
Cell volume	1999.5 ± 0.3 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	0.0777
Residual factor for significantly intense reflections	0.0462
Weighted residual factors for significantly intense reflections	0.1123
Weighted residual factors for all reflections included in the refinement	0.1262
Goodness-of-fit parameter for all reflections included in the refinement	1.018
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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