Crystallography Open Database

Information card for entry 7160655

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Coordinates	7160655.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H17 N O S
Calculated formula	C13 H17 N O S
Title of publication	Synthesis of α-keto thioamides <i>via</i> oxidative thioamidation of α-amino carbonyls using hypervalent iodine under neat conditions.
Authors of publication	Mondal, Sudip; Sarkar, Subhankar; Mukherjee, Anindita; Santra, Sougata; Zyryanov, Grigory V.; Majee, Adinath
Journal of publication	Organic & biomolecular chemistry
Year of publication	2025
Journal volume	23
Journal issue	30
Pages of publication	7152 - 7156
a	9.1512 ± 0.0008 Å
b	13.1236 ± 0.0012 Å
c	10.5647 ± 0.0008 Å
α	90°
β	95.67 ± 0.002°
γ	90°
Cell volume	1262.58 ± 0.19 Å³
Cell temperature	191 ± 2 K
Ambient diffraction temperature	191 ± 2 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	0.0794
Residual factor for significantly intense reflections	0.0491
Weighted residual factors for significantly intense reflections	0.1563
Weighted residual factors for all reflections included in the refinement	0.1883
Goodness-of-fit parameter for all reflections included in the refinement	1.266
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
301466 (current)	2025-08-05	cif/ Adding structures of 7160655 via cif-deposit CGI script.	7160655.cif