Crystallography Open Database

Information card for entry 7160801

Preview

Coordinates	7160801.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	ethyl 4-cyano-3-hydroxy-5-morpholinothiophene-2-carboxylate
Formula	C1.288 H1.906 N0.246 O0.397 S0.075
Calculated formula	C1.20755 H1.73585 N0.226415 O0.377358 S0.0754717
Title of publication	A green and cascade synthesis of functionalized 2-sec.amino-thiophenes from ketene dithioacetals
Authors of publication	Chahal, Mohit; Shaw, Ranjay; Yadav, Pratik; Bhardwaj, Vishnu; Althagafi, Ismail; Pratap, Ramendra
Journal of publication	Organic & Biomolecular Chemistry
Year of publication	2025
a	13.8922 ± 0.0008 Å
b	19.2825 ± 0.0011 Å
c	7.2587 ± 0.0004 Å
α	90°
β	105.111 ± 0.006°
γ	90°
Cell volume	1877.2 ± 0.19 Å³
Cell temperature	293 K
Ambient diffraction temperature	298 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0641
Residual factor for significantly intense reflections	0.0484
Weighted residual factors for significantly intense reflections	0.1346
Weighted residual factors for all reflections included in the refinement	0.1444
Goodness-of-fit parameter for all reflections included in the refinement	1.0738
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
302918 (current)	2025-10-16	cif/ Adding structures of 7160799, 7160800, 7160801 via cif-deposit CGI script.	7160801.cif