Crystallography Open Database

Information card for entry 7160149

Preview

Coordinates	7160149.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C3.85 H2.67 I0.3 O0.3 S0.3
Calculated formula	C3.85185 H2.66667 I0.296296 O0.296296 S0.296296
Title of publication	Carbonyldiimidazole (CDI) promoted direct and instantaneous thio-esterification of a carboxylic acid and thiol at ambient temperature.
Authors of publication	Bera, Biman; Goswami, Upasi; Sk, Sujan; Bera, Mrinal K.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2024
Journal volume	22
Journal issue	43
Pages of publication	8570 - 8574
a	18.834 ± 0.003 Å
b	7.9364 ± 0.0013 Å
c	17.557 ± 0.003 Å
α	90°
β	103.605 ± 0.006°
γ	90°
Cell volume	2550.7 ± 0.7 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0723
Residual factor for significantly intense reflections	0.0494
Weighted residual factors for significantly intense reflections	0.1512
Weighted residual factors for all reflections included in the refinement	0.1699
Goodness-of-fit parameter for all reflections included in the refinement	1.16
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
296671 (current)	2024-12-06	cif/ Updating files of 7160149 Original log message: Adding full bibliography for 7160149.cif.	7160149.cif
294863	2024-09-24	cif/ Adding structures of 7160149 via cif-deposit CGI script.	7160149.cif