Crystallography Open Database

Information card for entry 7121134

Preview

Coordinates	7121134.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	km-t-ant
Formula	C23 H17 N O2 S2
Calculated formula	C23 H17 N O2 S2
SMILES	S(c1c2cc3c(cc2ccc1N)cccc3)c1sc2c(c(=O)c1)cccc2.O
Title of publication	An oxidative cross-coupling reaction of 4-hydroxydithiocoumarin and amines/thiols using a combination of I<sub>2</sub> and TBHP: access to lead molecules for biomedical applications.
Authors of publication	Mahato, Karuna; Arora, Neha; Ray Bagdi, Prasanta; Gattu, Radhakrishna; Ghosh, Siddhartha Sankar; Khan, Abu T.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2018
Journal volume	54
Journal issue	12
Pages of publication	1513 - 1516
a	16.5683 ± 0.0009 Å
b	13.2261 ± 0.0007 Å
c	8.5713 ± 0.0004 Å
α	90°
β	95.047 ± 0.003°
γ	90°
Cell volume	1870.98 ± 0.17 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0598
Residual factor for significantly intense reflections	0.0432
Weighted residual factors for significantly intense reflections	0.1305
Weighted residual factors for all reflections included in the refinement	0.1526
Goodness-of-fit parameter for all reflections included in the refinement	1.07
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
228605 (current)	2019-11-17	cif/ Updating files of 7121132, 7121133, 7121134 Original log message: Adding full bibliography for 7121132--7121134.cif.	7121134.cif
205099	2018-01-12	cif/ Adding structures of 7121132, 7121133, 7121134 via cif-deposit CGI script.	7121134.cif