Crystallography Open Database

Information card for entry 7117755

Preview

Coordinates	7117755.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H28 N2 O3 S
Calculated formula	C25 H28 N2 O3 S
SMILES	S(=O)(=O)(NC(C(=O)c1ccccc1)c1ccc(N(CC)CC)cc1)c1ccc(cc1)C
Title of publication	An iodine(III) mediated oxidative rearrangement of enamines: efficient synthesis of alpha-amino ketones
Authors of publication	Dongari Yadagiri; Pazhamalai Anbarasan
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	14203
a	10.9399 ± 0.0018 Å
b	21.02 ± 0.004 Å
c	20.547 ± 0.004 Å
α	90°
β	98.769 ± 0.006°
γ	90°
Cell volume	4669.7 ± 1.5 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.081
Residual factor for significantly intense reflections	0.0451
Weighted residual factors for significantly intense reflections	0.0977
Weighted residual factors for all reflections included in the refinement	0.1138
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation probe	x-ray
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	7117755.cif
171425	2015-12-10	cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_systematic tags with empty values from multiple entries.	7117755.cif
153937	2015-09-04	cif/ Adding structures of 7117755 via cif-deposit CGI script.	7117755.cif