Crystallography Open Database

Information card for entry 1554916

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Structure parameters

Formula	C18 H23 F3 N2 O3
Calculated formula	C18 H23 F3 N2 O3
SMILES	C1O[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2N[C@@H]1c1ccc(cc1)C(F)(F)F.C1O[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2N[C@H]1c1ccc(cc1)C(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	8.4082 ± 0.0007 Å
b	8.9935 ± 0.0007 Å
c	12.6932 ± 0.001 Å
α	109.241 ± 0.002°
β	90.111 ± 0.002°
γ	102.16 ± 0.002°
Cell volume	883.25 ± 0.12 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	0.0574
Residual factor for significantly intense reflections	0.0392
Weighted residual factors for significantly intense reflections	0.0873
Weighted residual factors for all reflections included in the refinement	0.0978
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1554916.cif
238206	2019-11-24	cif/ Adding structures of 1554916 via cif-deposit CGI script.	1554916.cif