Crystallography Open Database

Information card for entry 4515149

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Coordinates	4515149.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	40
Formula	C14 H24 N2 O3
Calculated formula	C14 H24 N2 O3
SMILES	O=C1NC2(CCCCC2)C[C@@H]1NC(=O)OC(C)(C)C
Title of publication	Radical Functionalization of Unsaturated Amino Acids: Synthesis of Side-Chain-Fluorinated, Azido-Substituted, and Hydroxylated Amino Acids.
Authors of publication	Reeve, Philip A. P.; Grabowska, Urszula; Oden, Lourdes Salvador; Wiktelius, Daniel; Wångsell, Fredrik; Jackson, Richard F. W.
Journal of publication	ACS omega
Year of publication	2019
Journal volume	4
Journal issue	6
Pages of publication	10854 - 10865
a	5.8929 ± 0.0004 Å
b	9.6349 ± 0.0006 Å
c	13.2171 ± 0.0009 Å
α	90°
β	95.355 ± 0.004°
γ	90°
Cell volume	747.16 ± 0.09 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0489
Residual factor for significantly intense reflections	0.0381
Weighted residual factors for significantly intense reflections	0.0788
Weighted residual factors for all reflections included in the refinement	0.0828
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
220257 (current)	2019-10-28	cif/ Adding structures of 4515147, 4515148, 4515149 via cif-deposit CGI script.	4515149.cif