Crystallography Open Database

Information card for entry 1542308

Preview

Coordinates	1542308.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H10 Br N O4 S
Calculated formula	C14 H10 Br N O4 S
SMILES	Brc1c(O)cc(CS(=O)(=O)Oc2ccccc2C#N)cc1
Title of publication	Directing group assisted meta-hydroxylation by C‒H activation
Authors of publication	Maji, Arun; Bhaskararao, Bangaru; Singha, Santanu; Sunoj, Raghavan B.; Maiti, Debabrata
Journal of publication	Chem. Sci.
Year of publication	2016
Journal volume	7
Journal issue	5
Pages of publication	3147
a	7.608 ± 0.002 Å
b	9.473 ± 0.003 Å
c	9.93 ± 0.003 Å
α	99.76 ± 0.005°
β	96.941 ± 0.004°
γ	90.08 ± 0.005°
Cell volume	700 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0399
Residual factor for significantly intense reflections	0.0364
Weighted residual factors for significantly intense reflections	0.0881
Weighted residual factors for all reflections included in the refinement	0.09
Goodness-of-fit parameter for all reflections included in the refinement	1.076
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
182621 (current)	2016-05-06	cif/ Updating files of 1542308, 1542309, 1542310 Original log message: Adding full bibliography for 1542308--1542310.cif.	1542308.cif
174813	2016-01-23	cif/ Adding structures of 1542308, 1542309, 1542310 via cif-deposit CGI script.	1542308.cif