Crystallography Open Database

Information card for entry 4104660

Preview

Coordinates	4104660.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H19 Br N2 O2 S
Calculated formula	C19 H19 Br N2 O2 S
Title of publication	Gold(I)-Catalyzed Enantioselective Ring Expansion of Allenylcyclopropanols
Authors of publication	Florian Kleinbeck; F. Dean Toste
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	9178 - 9179
a	17.58 ± 0.002 Å
b	22.673 ± 0.003 Å
c	27.942 ± 0.004 Å
α	113.887 ± 0.002°
β	95.475 ± 0.002°
γ	105.025 ± 0.002°
Cell volume	9579 ± 2 Å³
Cell temperature	129 ± 2 K
Ambient diffraction temperature	129 ± 2 K
Number of distinct elements	6
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.1367
Residual factor for significantly intense reflections	0.0659
Weighted residual factors for significantly intense reflections	0.1312
Weighted residual factors for all reflections included in the refinement	0.1535
Goodness-of-fit parameter for all reflections included in the refinement	1.146
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178792 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/46.	4104660.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4104660.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4104660.cif
29686	2011-11-04	../uploads/cif-deposit/cod/cif Adding structures of 4104660 via cif-deposit CGI script.	4104660.cif