Crystallography Open Database

Information card for entry 4025764

Preview

Coordinates	4025764.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H24 Br N2 O2
Calculated formula	C22 H24 Br N2 O2
SMILES	Brc1ccc(cc1)N([C@@H]1[C@H](c2ccccc2C=C1)NC(=O)OC(C)(C)C)C.Brc1ccc(cc1)N([C@H]1[C@@H](c2ccccc2C=C1)NC(=O)OC(C)(C)C)C
Title of publication	Iridium-Catalyzed Asymmetric Ring Opening of Azabicyclic Alkenes by Amines
Authors of publication	Yuhua Long; Dingqiao Yang; Zhenming Zhang; Yujuan Wu; Heping Zeng; Yu Chen
Journal of publication	Journal of Organic Chemistry
Year of publication	2010
Journal volume	75
Pages of publication	7291 - 7299
a	11.3635 ± 0.0007 Å
b	18.3224 ± 0.0011 Å
c	10.5427 ± 0.0006 Å
α	90°
β	106.89 ± 0.004°
γ	90°
Cell volume	2100.4 ± 0.2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
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	0.1599
Residual factor for significantly intense reflections	0.0586
Weighted residual factors for significantly intense reflections	0.1262
Weighted residual factors for all reflections included in the refinement	0.1664
Goodness-of-fit parameter for all reflections included in the refinement	1.003
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4025764.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4025764.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4025764.cif
11569	2011-02-15	../uploads/cif-deposit/cod/cif Adding structures of 4025764 via cif-deposit CGI script.	4025764.cif