Crystallography Open Database

Information card for entry 8105217

Preview

Coordinates	8105217.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H21 N3 O4 S
Calculated formula	C21 H21 N3 O4 S
Title of publication	Synthesis and crystal structure of 4-(3-acetyl-5-(thiophen-2-yl)-2,3-dihydro-1,3,4-oxadiazol-2-yl)-7-(diethylamino)-2H-chromen-2-one, C21H21N3O4S
Authors of publication	Yu, Xiang; Chen, Ya-Fang; Huang, Guo-Juan; Zhang, You-Fang; Yang, Wu-De
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2020
Journal volume	235
Journal issue	3
Pages of publication	561 - 562
a	9.4256 ± 0.0009 Å
b	10.1906 ± 0.0009 Å
c	11.6539 ± 0.0009 Å
α	101.896 ± 0.007°
β	104.77 ± 0.008°
γ	93.271 ± 0.008°
Cell volume	1052.02 ± 0.17 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	0.056
Residual factor for significantly intense reflections	0.0469
Weighted residual factors for significantly intense reflections	0.126
Weighted residual factors for all reflections included in the refinement	0.1354
Goodness-of-fit parameter for all reflections included in the refinement	1.053
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
275330 (current)	2022-05-11	cif/ Adding structures of 8105217 via cif-deposit CGI script.	8105217.cif