Crystallography Open Database

Information card for entry 4028690

Preview

Coordinates	4028690.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H13 Br2 N O4 S
Calculated formula	C15 H13 Br2 N O4 S
SMILES	S1(=O)(=O)c2cc3OCOc3cc2[C@@H]2[C@H](N1[C@@H]1C2=C[C@@H](CC1)Br)Br.S1(=O)(=O)c2cc3OCOc3cc2[C@H]2[C@@H](N1[C@H]1C2=C[C@H](CC1)Br)Br
Title of publication	Halonium Ion Triggered Rearrangement of Unsaturated Benzo-Annulated Bi- and Tricyclic Sulfonamides
Authors of publication	Kimberly Geoghegan; Shaun Smullen; Paul Evans
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	10443 - 10451
a	11.8097 ± 0.0002 Å
b	18.801 ± 0.0003 Å
c	7.3495 ± 0.0001 Å
α	90°
β	102.774 ± 0.002°
γ	90°
Cell volume	1591.45 ± 0.04 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0342
Residual factor for significantly intense reflections	0.0303
Weighted residual factors for significantly intense reflections	0.0654
Weighted residual factors for all reflections included in the refinement	0.0672
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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
178465 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/86.	4028690.cif
94889	2014-01-28	cif/ Adding structures of 4028690 via cif-deposit CGI script.	4028690.cif