Crystallography Open Database

Information card for entry 7160799

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Coordinates	7160799.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	methyl 3-amino-4-cyano-5-(methylthio)thiophene-2-carboxylate
Formula	C2.286 H2.286 N0.571 O0.571 S0.571
Calculated formula	C2.28571 H2.28571 N0.571429 O0.571429 S0.571429
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	7.5261 ± 0.0007 Å
b	13.4983 ± 0.0009 Å
c	10.0289 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	1018.83 ± 0.14 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0389
Residual factor for significantly intense reflections	0.0332
Weighted residual factors for significantly intense reflections	0.0844
Weighted residual factors for all reflections included in the refinement	0.0889
Goodness-of-fit parameter for all reflections included in the refinement	1.0491
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.	7160799.cif