Crystallography Open Database

Information card for entry 1555008

Preview

Coordinates	1555008.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H31 F2 N O2
Calculated formula	C28 H31 F2 N O2
SMILES	F[C@@H](c1ccc(F)cc1)[C@H](N([C@@H](c1ccccc1)C)Cc1ccccc1)C(=O)OC(C)(C)C
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	7.90952 ± 0.00011 Å
b	16.3522 ± 0.0003 Å
c	9.53794 ± 0.00013 Å
α	90°
β	95.6737 ± 0.0013°
γ	90°
Cell volume	1227.58 ± 0.03 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0282
Residual factor for significantly intense reflections	0.028
Weighted residual factors for all reflections	0.0721
Weighted residual factors for significantly intense reflections	0.0718
Weighted residual factors for all reflections included in the refinement	0.0721
Goodness-of-fit parameter for all reflections included in the refinement	1.011
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.	1555008.cif