Crystallography Open Database

Information card for entry 1555003

Preview

Coordinates	1555003.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H30 F N O2
Calculated formula	C27 H30 F N O2
SMILES	F[C@@H](c1ccccc1)[C@H](N(Cc1ccccc1)Cc1ccccc1)C(=O)OC(C)(C)C.F[C@H](c1ccccc1)[C@@H](N(Cc1ccccc1)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	9.3088 ± 0.0004 Å
b	9.5092 ± 0.0004 Å
c	14.5742 ± 0.0007 Å
α	92.724 ± 0.004°
β	104.673 ± 0.004°
γ	110 ± 0.004°
Cell volume	1159.92 ± 0.1 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 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	0.0486
Residual factor for significantly intense reflections	0.0438
Weighted residual factors for all reflections	0.1201
Weighted residual factors for significantly intense reflections	0.1143
Weighted residual factors for all reflections included in the refinement	0.12
Goodness-of-fit parameter for all reflections included in the refinement	0.9873
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.	1555003.cif