Crystallography Open Database

Information card for entry 4027411

Preview

Coordinates	4027411.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H22 Br N O3 S
Calculated formula	C20 H22 Br N O3 S
SMILES	Cc1ccc(cc1)S(=O)(=O)N1C(=O)C(C)(C)[C@@H](C1)[C@H](Br)c1ccccc1.Cc1ccc(cc1)S(=O)(=O)N1C(=O)C(C)(C)[C@H](C1)[C@@H](Br)c1ccccc1
Title of publication	Atom-Transfer Cyclization with CuSO4/KBH4: A Formal "Activators Generated by Electron Transfer" Process Also Applicable to Atom-Transfer Polymerization
Authors of publication	Andrew J. Clark; Alana E. C. Collis; David J. Fox; Lauren L. Halliwell; Natalie James; Rachel K. O'Reilly; Hemal Parekh; Andrew Ross; Andrew B. Sellars; Helen Willcock; Paul Wilson
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	6778 - 6788
a	20.9783 ± 0.001 Å
b	7.8705 ± 0.0004 Å
c	11.662 ± 0.0005 Å
α	90°
β	91.72°
γ	90°
Cell volume	1924.64 ± 0.16 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.0933
Residual factor for significantly intense reflections	0.0606
Weighted residual factors for significantly intense reflections	0.1395
Weighted residual factors for all reflections included in the refinement	0.1547
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
178453 (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 4/02/74.	4027411.cif
81493	2013-04-15	cif/ Adding structures of 4027411 via cif-deposit CGI script.	4027411.cif