Crystallography Open Database

Information card for entry 2243082

Preview

Coordinates	2243082.cif
Original IUCr paper	HTML

Structure parameters

Common name	4-(5-Acetamido-3-acetyl-2-methyl-2,3-dihydro-1,3,4-thiadiazol-2-yl)phenyl isobutyrate 0.25-hydrate
Chemical name	4-(5-Acetamido-3-acetyl-2-methyl-2,3-dihydro-1,3,4-thiadiazol-2-yl)phenyl 2-methylpropanoate 0.25-hydrate
Formula	C17 H21.5 N3 O4.25 S
Calculated formula	C17 H21.5 N3 O4.25 S
Title of publication	The crystal structures and Hirshfeld surface analyses of four 3,5-diacetyl-2-methyl-2,3-dihydro-1,3,4-thiadiazol-2-yl derivatives
Authors of publication	NizamMohideen, M.; Syed Abuthahir, S.; Viswanathan, V.; Velmurugan, D.; Karthik Ananth, M.
Journal of publication	Acta Crystallographica Section E
Year of publication	2019
Journal volume	75
Journal issue	10
Pages of publication	1436 - 1444
a	6.7802 ± 0.0001 Å
b	17.2671 ± 0.0004 Å
c	17.3089 ± 0.0004 Å
α	108.224 ± 0.001°
β	99.084 ± 0.001°
γ	96.72 ± 0.001°
Cell volume	1870.5 ± 0.07 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	0.0718
Residual factor for significantly intense reflections	0.053
Weighted residual factors for significantly intense reflections	0.1503
Weighted residual factors for all reflections included in the refinement	0.1686
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
218155 (current)	2019-09-11	cif/ hkl/ Adding structures of 2243081, 2243082, 2243083, 2243084 via cif-deposit CGI script.	2243082.cif