Crystallography Open Database

Information card for entry 1502166

Preview

Coordinates	1502166.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39.5 H57 N2 O2.5 Pd
Calculated formula	C39.5 H57 N2 O2.5 Pd
SMILES	[Pd]123[N]([C@H]4[C@@H]5CC[C@@H]([C@H]([N]3=Cc3c(O1)c(cc(c3)C(C)(C)C)C(C)(C)C)C5)C4)=Cc1c(O2)c(cc(c1)C(C)(C)C)C(C)(C)C.O=C(C)C
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	14.0325 ± 0.0015 Å
b	10.2155 ± 0.0011 Å
c	26.161 ± 0.003 Å
α	90°
β	102.382 ± 0.001°
γ	90°
Cell volume	3662.9 ± 0.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0339
Residual factor for significantly intense reflections	0.0306
Weighted residual factors for significantly intense reflections	0.0673
Weighted residual factors for all reflections included in the refinement	0.0696
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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
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.	1502166.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502166.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1502166.cif
35483	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1502166 via cif-deposit CGI script.	1502166.cif