Crystallography Open Database

Information card for entry 4028695

Preview

Coordinates	4028695.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H22 N2 O2
Calculated formula	C17 H22 N2 O2
SMILES	[C@@H]1(C[C@H]2CCC(=O)N2[C@@H](C1)Cc1ccccc1)NC(=O)C.[C@H]1(C[C@@H]2CCC(=O)N2[C@H](C1)Cc1ccccc1)NC(=O)C
Title of publication	Stereoselective Synthesis of Amido and Phenyl Azabicyclic Derivatives via a Tandem Aza Prins-Ritter/Friedel-Crafts Type Reaction of Endocyclic N-Acyliminium Ions
Authors of publication	Kiran Indukuri; R. Unnava; Manash J. Deka; Anil K. Saikia
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	10629 - 10641
a	14.0817 ± 0.0014 Å
b	9.5974 ± 0.001 Å
c	23.03 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	3112.5 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0558
Residual factor for significantly intense reflections	0.043
Weighted residual factors for significantly intense reflections	0.1363
Weighted residual factors for all reflections included in the refinement	0.1489
Goodness-of-fit parameter for all reflections included in the refinement	1.137
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.	4028695.cif
94926	2014-01-28	cif/ Adding structures of 4028695 via cif-deposit CGI script.	4028695.cif