Crystallography Open Database

Information card for entry 1504717

Preview

Coordinates	1504717.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H27 N O2
Calculated formula	C22 H27 N O2
SMILES	N1(C(=O)[C@H]([C@@](CC1)(C)O)[C@@H](c1ccccc1)CC)Cc1ccccc1.N1(C(=O)[C@@H]([C@](CC1)(C)O)[C@H](c1ccccc1)CC)Cc1ccccc1
Title of publication	Diastereoselective cobalt-catalyzed alkylative aldol cyclizations using trialkylaluminum reagents.
Authors of publication	Rudkin, Mairi E.; Joensuu, Pekka M.; MacLachlan, William S.; Lam, Hon Wai
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	14
Pages of publication	2939 - 2942
a	6.8324 ± 0.0004 Å
b	22.8044 ± 0.0015 Å
c	23.4492 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	3653.6 ± 0.4 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.071
Residual factor for significantly intense reflections	0.0403
Weighted residual factors for all reflections	0.1001
Weighted residual factors for significantly intense reflections	0.0876
Weighted residual factors for all reflections included in the refinement	0.1001
Goodness-of-fit parameter for all reflections included in the refinement	0.9843
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.	1504717.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504717.cif
42311	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504717 via cif-deposit CGI script.	1504717.cif