Crystallography Open Database

Information card for entry 4028628

Preview

Coordinates	4028628.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H16 Br N3 O
Calculated formula	C19 H16 Br N3 O
SMILES	Brc1cc2CCN3N(C[C@H]([C@@H]3c2cc1)C#N)C(=O)c1ccccc1
Title of publication	Enantioselective 1,3-Dipolar Cycloaddition of C,N-Cyclic Azomethine Imines to Unsaturated Nitriles Catalyzed by NiII-Pigiphos
Authors of publication	Sandra Milosevic; Antonio Togni
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	9638 - 9646
a	19.3207 ± 0.0008 Å
b	19.3207 ± 0.0008 Å
c	8.1719 ± 0.0005 Å
α	90°
β	90°
γ	120°
Cell volume	2641.8 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	170
Hermann-Mauguin space group symbol	P 65
Hall space group symbol	P 65
Residual factor for all reflections	0.0421
Residual factor for significantly intense reflections	0.0328
Weighted residual factors for significantly intense reflections	0.0718
Weighted residual factors for all reflections included in the refinement	0.0742
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
178465 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/86.	4028628.cif
94827	2014-01-28	cif/ Adding structures of 4028628 via cif-deposit CGI script.	4028628.cif