Crystallography Open Database

Information card for entry 7107325

Preview

Coordinates	7107325.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H21 Br N2 O9 S
Calculated formula	C20 H21 Br N2 O9 S
SMILES	[C@H](C[C@@H](C(C)C)OC(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O)(S(=O)(=O)c1ccc(cc1)OC)Br.[C@@H](C[C@H](C(C)C)OC(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O)(S(=O)(=O)c1ccc(cc1)OC)Br
Title of publication	Differentiation of diastereotopic bromine atoms in SN2 reactions of gem-dibromides
Authors of publication	Niels Muenster; Klaus Harms; Ulrich Koert
Journal of publication	Chem.Commun.
Year of publication	2012
Journal volume	48
Pages of publication	1866
a	14.8023 ± 0.0007 Å
b	7.037 ± 0.0003 Å
c	22.5089 ± 0.001 Å
α	90°
β	104.697 ± 0.004°
γ	90°
Cell volume	2267.9 ± 0.18 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	0.0571
Residual factor for significantly intense reflections	0.0361
Weighted residual factors for significantly intense reflections	0.0778
Weighted residual factors for all reflections included in the refinement	0.0836
Goodness-of-fit parameter for all reflections included in the refinement	0.885
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
180177 (current)	2016-03-26	cif/7/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/10/73.	7107325.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7107325.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7107325.cif
32075	2012-01-31	../uploads/cif-deposit/cod/cif Adding structures of 7107325, 7107326 via cif-deposit CGI script.	7107325.cif