Crystallography Open Database

Information card for entry 7116364

Preview

Coordinates	7116364.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H28 Cl6 Fe2 N2 O
Calculated formula	C30 H28 Cl6 Fe2 N2 O
SMILES	[Fe](Cl)(O[Fe](Cl)(Cl)Cl)(Cl)Cl.[N+]1(=Cc2ccccc2CC1)c1ccccc1.[N+]1(=Cc2ccccc2CC1)c1ccccc1
Title of publication	The direct alpha-C(sp3)-H functionalisation of N-aryl tetrahydroisoquinolinesvia an iron-catalysed aerobic nitro-Mannich reaction and continuous flow processing
Authors of publication	Martin Brzozowski; Jose A. Forni; G. Paul Savage; Anastasios Polyzos
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	334
a	10.588 ± 0.002 Å
b	11.729 ± 0.002 Å
c	26.02 ± 0.005 Å
α	90°
β	91.42 ± 0.03°
γ	90°
Cell volume	3230.3 ± 1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0472
Residual factor for significantly intense reflections	0.0386
Weighted residual factors for significantly intense reflections	0.0927
Weighted residual factors for all reflections included in the refinement	0.099
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation wavelength	0.7108 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180277 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/63.	7116364.cif
129614	2015-01-14	cif/ Adding structures of 7116364 via cif-deposit CGI script.	7116364.cif