Crystallography Open Database

Information card for entry 1554914

Preview

Coordinates	1554914.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H36 F3 N3 O4
Calculated formula	C25 H36 F3 N3 O4
SMILES	C(c1ccc(C2CN(C3(CCN(C(=O)OC(C)(C)C)CC3)CN2)C(=O)OC(C)(C)C)cc1)(F)(F)F
Title of publication	Bespoke SnAP reagents for the synthesis of C-substituted spirocyclic and bicyclic saturated N-heterocycles.
Authors of publication	Geoghegan, Kimberly; Bode, Jeffrey W.
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	8
Pages of publication	1934 - 1937
a	7.9555 ± 0.0007 Å
b	12.7291 ± 0.0011 Å
c	14.1773 ± 0.0012 Å
α	101.894 ± 0.002°
β	105.578 ± 0.002°
γ	101.34 ± 0.002°
Cell volume	1304 ± 0.2 Å³
Cell temperature	100 ± 0.2 K
Ambient diffraction temperature	100 ± 0.2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0713
Residual factor for significantly intense reflections	0.0557
Weighted residual factors for significantly intense reflections	0.1451
Weighted residual factors for all reflections included in the refinement	0.1567
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
238204 (current)	2019-11-24	cif/ Adding structures of 1554914 via cif-deposit CGI script.	1554914.cif