Crystallography Open Database

Information card for entry 4033065

Preview

Coordinates	4033065.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(Z)-ethyl 3-((methoxycarbonyl)amino)-4-methyl-2-(3-(4-nitrophenyl)- 5-oxoisoxazol-4(5H)-ylidene)-2,3-dihydrothiazole-5-carboxylate compound with methanol (1:1)
Formula	C19 H20 N4 O9 S
Calculated formula	C19 H20 N4 O9 S
Title of publication	Divergent Approach to Thiazolylidene Derivatives: A Perspective on the Synthesis of a Heterocyclic Skeleton from β-Amidothioamides Reactivity.
Authors of publication	Santeusanio, Stefania; Majer, Roberta; Perrulli, Francesca Romana; De Crescentini, Lucia; Favi, Gianfranco; Giorgi, Gianluca; Mantellini, Fabio
Journal of publication	The Journal of organic chemistry
Year of publication	2017
Journal volume	82
Journal issue	18
Pages of publication	9773 - 9778
a	8.1826 ± 0.0003 Å
b	11.3714 ± 0.0006 Å
c	12.6284 ± 0.0007 Å
α	73.609 ± 0.005°
β	85.465 ± 0.004°
γ	89.729 ± 0.004°
Cell volume	1123.57 ± 0.1 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	0.0708
Residual factor for significantly intense reflections	0.043
Weighted residual factors for significantly intense reflections	0.1074
Weighted residual factors for all reflections included in the refinement	0.1146
Goodness-of-fit parameter for all reflections included in the refinement	0.957
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
202616 (current)	2017-11-06	cif/ Adding structures of 4033065 via cif-deposit CGI script.	4033065.cif