Crystallography Open Database

Information card for entry 4104585

Preview

Coordinates	4104585.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H8 F N O2 S
Calculated formula	C7 H8 F N O2 S
SMILES	S(=O)(=O)(F)Nc1ccc(cc1)C
Title of publication	Difluoro-λ3-bromane-Induced Hofmann Rearrangement of Sulfonamides: Synthesis of Sulfamoyl Fluorides
Authors of publication	Masahito Ochiai; Takuya Okada; Norihiro Tada; Akira Yoshimura; Kazunori Miyamoto; Motoo Shiro
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	8392 - 8393
a	9.623 ± 0.005 Å
b	9.685 ± 0.005 Å
c	18.137 ± 0.007 Å
α	94.26 ± 0.04°
β	90.13 ± 0.04°
γ	103.56 ± 0.05°
Cell volume	1638.3 ± 1.4 Å³
Cell temperature	113.1 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 significantly intense reflections	0.0699
Weighted residual factors for all reflections included in the refinement	0.1909
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4104585.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4104585.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4104585.cif
29611	2011-11-04	../uploads/cif-deposit/cod/cif Adding structures of 4104585 via cif-deposit CGI script.	4104585.cif