Crystallography Open Database

Information card for entry 1555005

Preview

Coordinates	1555005.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H32 N4 O2
Calculated formula	C28 H32 N4 O2
SMILES	O=C(OC(C)(C)C)[C@@H](N([C@@H](c1ccccc1)C)Cc1ccccc1)[C@@H](N=N#N)c1ccccc1
Title of publication	Asymmetric Synthesis of Substituted anti-β-Fluorophenylalanines.
Authors of publication	Davies, Stephen G.; Fletcher, Ai M.; Frost, Aileen B.; Roberts, Paul M.; Thomson, James E.
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	9
Pages of publication	2254 - 2257
a	11.32263 ± 0.00012 Å
b	11.32263 ± 0.00012 Å
c	35.383 ± 0.0004 Å
α	90°
β	90°
γ	120°
Cell volume	3928.44 ± 0.07 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
Space group number	154
Hermann-Mauguin space group symbol	P 32 2 1
Hall space group symbol	P 32 2"
Residual factor for all reflections	0.0529
Residual factor for significantly intense reflections	0.0514
Weighted residual factors for all reflections	0.1369
Weighted residual factors for significantly intense reflections	0.1355
Weighted residual factors for all reflections included in the refinement	0.1369
Goodness-of-fit parameter for all reflections included in the refinement	0.9984
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
238268 (current)	2019-11-24	cif/ Adding structures of 1555003, 1555004, 1555005, 1555006, 1555007, 1555008 via cif-deposit CGI script.	1555005.cif