Crystallography Open Database

Information card for entry 7160800

Preview

Coordinates	7160800.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	methyl 3-amino-4-cyano-5-(pyrrolidin-1-yl)thiophene-2-carboxylate
Formula	C2.75 H3.25 N0.75 O0.5 S0.25
Calculated formula	C2.75 H3.25 N0.75 O0.5 S0.25
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	7.938 ± 0.0005 Å
b	8.4101 ± 0.0004 Å
c	10.0296 ± 0.0006 Å
α	105.928 ± 0.005°
β	93.244 ± 0.005°
γ	111.848 ± 0.006°
Cell volume	588.09 ± 0.07 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 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	0.0745
Residual factor for significantly intense reflections	0.0519
Weighted residual factors for significantly intense reflections	0.1386
Weighted residual factors for all reflections included in the refinement	0.1521
Goodness-of-fit parameter for all reflections included in the refinement	1.0626
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.	7160800.cif