Crystallography Open Database

Information card for entry 7160173

Preview

Coordinates	7160173.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12.5 H12.5 N0.5 O S0.5
Calculated formula	C12.5 H12.5 N0.5 O S0.5
Title of publication	Rongalite induced metal-free C(sp<sup>2</sup>)-H functionalization of indoles: direct access to 3-(sulfonylmethyl) indoles.
Authors of publication	Thunga, Sanjeeva; Singh, Neetika; Inapanuri, Madhu; Kokatla, Hari Prasad
Journal of publication	Organic & biomolecular chemistry
Year of publication	2024
Journal volume	22
Journal issue	44
Pages of publication	8787 - 8792
a	8.4532 ± 0.0002 Å
b	10.3709 ± 0.0002 Å
c	12.4478 ± 0.0003 Å
α	96.935 ± 0.002°
β	104.121 ± 0.002°
γ	102.127 ± 0.002°
Cell volume	1017.51 ± 0.04 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0411
Residual factor for significantly intense reflections	0.039
Weighted residual factors for significantly intense reflections	0.105
Weighted residual factors for all reflections included in the refinement	0.1065
Goodness-of-fit parameter for all reflections included in the refinement	1.0231
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
296663 (current)	2024-12-06	cif/ Updating files of 7160172, 7160173 Original log message: Adding full bibliography for 7160172--7160173.cif.	7160173.cif
295373	2024-10-09	cif/ Adding structures of 7160172, 7160173 via cif-deposit CGI script.	7160173.cif