Crystallography Open Database

Information card for entry 7121133

Preview

Coordinates	7121133.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	km-t-ba-so
Formula	C16 H13 N O3 S2
Calculated formula	C16 H13 N O3 S2
SMILES	S(=O)(=O)(NCc1ccccc1)C1Sc2c(C(=O)C=1)cccc2
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	10.3912 ± 0.0007 Å
b	5.6999 ± 0.0003 Å
c	12.8081 ± 0.0009 Å
α	90°
β	102.459 ± 0.007°
γ	90°
Cell volume	740.74 ± 0.08 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0592
Residual factor for significantly intense reflections	0.0464
Weighted residual factors for significantly intense reflections	0.0823
Weighted residual factors for all reflections included in the refinement	0.0948
Goodness-of-fit parameter for all reflections included in the refinement	1.114
Diffraction radiation probe	x-ray
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.	7121133.cif
205099	2018-01-12	cif/ Adding structures of 7121132, 7121133, 7121134 via cif-deposit CGI script.	7121133.cif