Crystallography Open Database

Information card for entry 1573911

Preview

Coordinates	1573911.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H13 Cl2 N3 O2 S
Calculated formula	C15 H13 Cl2 N3 O2 S
SMILES	S(=O)(=O)(N1C(Nc2c(Cl)cccc2Cl)=NCC1)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	15.203 ± 0.003 Å
b	14.457 ± 0.002 Å
c	7.3056 ± 0.0014 Å
α	90°
β	95.595 ± 0.007°
γ	90°
Cell volume	1598 ± 0.5 Å³
Cell temperature	293.15 K
Ambient diffraction temperature	293.15 K
Number of distinct elements	6
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	0.0448
Residual factor for significantly intense reflections	0.0421
Weighted residual factors for significantly intense reflections	0.117
Weighted residual factors for all reflections included in the refinement	0.1194
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
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.	1573911.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.	1573911.cif