Crystallography Open Database

Information card for entry 4107556

Preview

Coordinates	4107556.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H21 Br N2 O
Calculated formula	C21 H21 Br N2 O
SMILES	Brc1ccc(C2=CC(=N\c3ccccc3OC)/N3[C@H](C2)CCC3)cc1
Title of publication	Asymmetric Synthesis of Bicyclic Amidines via Rhodium-Catalyzed [2+2+2] Cycloaddition of Carbodiimides
Authors of publication	Robert T. Yu; Tomislav Rovis
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	3262 - 3263
a	6.4508 ± 0.0013 Å
b	14.332 ± 0.003 Å
c	38.051 ± 0.008 Å
α	90°
β	90°
γ	90°
Cell volume	3517.9 ± 1.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0
Residual factor for significantly intense reflections	0.0705
Weighted residual factors for significantly intense reflections	0.1039
Weighted residual factors for all reflections included in the refinement	0.1405
Goodness-of-fit parameter for all reflections included in the refinement	0.923
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
178821 (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 4/10/75.	4107556.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4107556.cif
55242	2012-05-04	cif/ Adding structures of 4107556 via cif-deposit CGI script.	4107556.cif