Crystallography Open Database

Information card for entry 4102234

Preview

Coordinates	4102234.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H24 Br N O2
Calculated formula	C24 H24 Br N O2
SMILES	c1(ccc(cc1)C(=O)OC[C@H]1CCC[C@]2(c3cc(ccc3CC[C@H]12)C#N)C)Br
Title of publication	Enantioselective Polyene Cyclization via Organo-SOMO Catalysis
Authors of publication	Sebastian Rendler; David W. C. MacMillan
Journal of publication	Journal of the American Chemical Society
Year of publication	2010
Journal volume	132
Pages of publication	5027 - 5029
a	8.5337 ± 0.0009 Å
b	10.3702 ± 0.0006 Å
c	13.3899 ± 0.0012 Å
α	69.135 ± 0.008°
β	82.489 ± 0.01°
γ	67.433 ± 0.008°
Cell volume	1022.44 ± 0.17 Å³
Cell temperature	143 ± 1 K
Ambient diffraction temperature	143 ± 1 K
Number of distinct elements	5
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0441
Residual factor for significantly intense reflections	0.0408
Weighted residual factors for significantly intense reflections	0.0986
Weighted residual factors for all reflections included in the refinement	0.1036
Goodness-of-fit parameter for all reflections included in the refinement	1.096
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
178768 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/22.	4102234.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4102234.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4102234.cif
25092	2011-09-09	../uploads/cif-deposit/cod/cif Adding structures of 4102234 via cif-deposit CGI script.	4102234.cif