Crystallography Open Database

Information card for entry 4028696

Preview

Coordinates	4028696.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H23 N O2
Calculated formula	C25 H23 N O2
SMILES	O=C1N2[C@H](c3c1cccc3)C[C@@H](C[C@H]2c1ccc(OC)cc1)c1ccccc1.O=C1N2[C@@H](c3c1cccc3)C[C@H](C[C@@H]2c1ccc(OC)cc1)c1ccccc1
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	10.493 ± 0.002 Å
b	19.484 ± 0.004 Å
c	11.334 ± 0.002 Å
α	90°
β	122.064 ± 0.014°
γ	90°
Cell volume	1963.7 ± 0.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
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	0.0683
Residual factor for significantly intense reflections	0.0425
Weighted residual factors for significantly intense reflections	0.0605
Weighted residual factors for all reflections included in the refinement	0.0632
Goodness-of-fit parameter for all reflections included in the refinement	1.695
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.	4028696.cif
94928	2014-01-28	cif/ Adding structures of 4028696 via cif-deposit CGI script.	4028696.cif