Crystallography Open Database

Information card for entry 7127183

Preview

Coordinates	7127183.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2-{[(Phenylsulfanyl)methyl]sulfanyl}-1,3-benzoxazole
Formula	C14 H11 N O S2
Calculated formula	C14 H11 N O S2
SMILES	S(CSc1oc2c(n1)cccc2)c1ccccc1
Title of publication	Straightforward chemoselective access to unsymmetrical dithioacetals through a thiosulfonate homologation-nucleophilic substitution sequence.
Authors of publication	Ielo, Laura; Pillari, Veronica; Gajic, Natalie; Holzer, Wolfgang; Pace, Vittorio
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	82
Pages of publication	12395 - 12398
a	9.5155 ± 0.0011 Å
b	4.8412 ± 0.0004 Å
c	13.9736 ± 0.0018 Å
α	90°
β	96.436 ± 0.005°
γ	90°
Cell volume	639.66 ± 0.12 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0423
Residual factor for significantly intense reflections	0.0303
Weighted residual factors for significantly intense reflections	0.0555
Weighted residual factors for all reflections included in the refinement	0.068
Goodness-of-fit parameter for all reflections included in the refinement	1.148
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
260718 (current)	2021-01-07	cif/ Updating files of 7127182, 7127183, 7127184 Original log message: Adding full bibliography for 7127182--7127184.cif.	7127183.cif
255883	2020-09-04	cif/ Adding structures of 7127182, 7127183, 7127184 via cif-deposit CGI script.	7127183.cif