Crystallography Open Database

Information card for entry 1573916

Preview

Coordinates	1573916.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H20 N6 O2 S2
Calculated formula	C16 H20 N6 O2 S2
SMILES	S(=O)(=O)(n1c(c(nc1)CSCCNC(=N\C#N)/NC)C)c1ccccc1
Title of publication	An organophotocatalytic redox-neutral strategy for late-stage drug functionalization with SO<sub>2</sub> gas.
Authors of publication	Datta, Paramita; Maji, Subir; Biswas, Prativa; Jain, Divya; Dey, Partha Protim; Mandal, Swadhin K.
Journal of publication	Chemical science
Year of publication	2025
Journal volume	16
Journal issue	12
Pages of publication	5064 - 5075
a	7.0417 ± 0.0001 Å
b	21.4946 ± 0.0001 Å
c	12.9761 ± 0.0001 Å
α	90°
β	104.119 ± 0.001°
γ	90°
Cell volume	1904.71 ± 0.03 Å³
Cell temperature	283.2 ± 0.7 K
Ambient diffraction temperature	283.15 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	0.0383
Residual factor for significantly intense reflections	0.0359
Weighted residual factors for significantly intense reflections	0.1001
Weighted residual factors for all reflections included in the refinement	0.1024
Goodness-of-fit parameter for all reflections included in the refinement	1.071
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
298821 (current)	2025-04-05	cif/ Updating files of 1573911, 1573912, 1573913, 1573914, 1573915, 1573916, 1573917, 1573918, 1573919, 1573920, 1573921 Original log message: Adding full bibliography for 1573911--1573921.cif.	1573916.cif
297728	2025-02-14	cif/ Adding structures of 1573911, 1573912, 1573913, 1573914, 1573915, 1573916, 1573917, 1573918, 1573919, 1573920, 1573921 via cif-deposit CGI script.	1573916.cif