Crystallography Open Database

Information card for entry 1555150

Preview

Coordinates	1555150.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H34.5 F3 N O1.25
Calculated formula	C25 H34 F3 N O4.25
SMILES	[C@@H]1([C@@H]2CC[C@@H](C2)[NH2+]1)C(=O)O[C@@H]1[C@@H](CC[C@H](C1)C)C(C)(C)c1ccccc1.FC(F)(F)C(=O)[O-].O
Title of publication	Mechanistic insights for the transprotection of tertiary amines with Boc2O via charged carbamates: access to both enantiomers of 2-azanorbornane-3-exo-carboxylic acids
Authors of publication	Sampaio-Dias, Ivo E.; Silva-Reis, Sara C.; Pinto da Silva, Luís; García-Mera, Xerardo; Maestro, Miguel A.; Rodríguez-Borges, José E.
Journal of publication	Organic Chemistry Frontiers
Year of publication	2019
Journal volume	6
Journal issue	20
Pages of publication	3540
a	20.6626 ± 0.0008 Å
b	10.3356 ± 0.0004 Å
c	13.6724 ± 0.0005 Å
α	90°
β	123.325 ± 0.002°
γ	90°
Cell volume	2439.76 ± 0.17 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0434
Residual factor for significantly intense reflections	0.041
Weighted residual factors for significantly intense reflections	0.1123
Weighted residual factors for all reflections included in the refinement	0.1181
Goodness-of-fit parameter for all reflections included in the refinement	1.083
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
279649 (current)	2022-11-30	cif/1 Fixing Z values and formulae	1555150.cif
238349	2019-11-24	cif/ Adding structures of 1555150 via cif-deposit CGI script.	1555150.cif