Crystallography Open Database

Information card for entry 1502164

Preview

Coordinates	1502164.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38.5 H56 Cu N2 O2.5
Calculated formula	C38 H54 Cu N2 O2
Title of publication	cis-2,5-Diaminobicyclo[2.2.2]octane, a new scaffold for asymmetric catalysis via salen-metal complexes.
Authors of publication	White, James D.; Shaw, Subrata
Journal of publication	Organic letters
Year of publication	2011
Journal volume	13
Journal issue	9
Pages of publication	2488 - 2491
a	16.953 ± 0.002 Å
b	20.663 ± 0.003 Å
c	11.0738 ± 0.0016 Å
α	90°
β	107.751 ± 0.002°
γ	90°
Cell volume	3694.5 ± 0.9 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0561
Residual factor for significantly intense reflections	0.0452
Weighted residual factors for significantly intense reflections	0.1152
Weighted residual factors for all reflections included in the refinement	0.1211
Goodness-of-fit parameter for all reflections included in the refinement	1.078
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
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1502164.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502164.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1502164.cif
35481	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1502164 via cif-deposit CGI script.	1502164.cif