Crystallography Open Database

Information card for entry 4027439

Preview

Coordinates	4027439.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H29 F N2 O4
Calculated formula	C27 H29 F N2 O4
SMILES	F[C@@H](CCC)[C@H](OC(=O)c1ccc(N(=O)=O)cc1)CN(Cc1ccccc1)Cc1ccccc1.F[C@H](CCC)[C@@H](OC(=O)c1ccc(N(=O)=O)cc1)CN(Cc1ccccc1)Cc1ccccc1
Title of publication	Diastereodivergent Hydroxyfluorination of Cyclic and Acyclic Allylic Amines: Synthesis of 4-Deoxy-4-fluorophytosphingosines
Authors of publication	Alexander J. Cresswell; Stephen G. Davies; James A. Lee; Melloney J. Morris; Paul M. Roberts; James E. Thomson
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	7262 - 7281
a	8.0438 ± 0.0002 Å
b	10.6147 ± 0.0002 Å
c	14.3517 ± 0.0003 Å
α	79.2464 ± 0.001°
β	84.2125 ± 0.001°
γ	87.7064 ± 0.0008°
Cell volume	1197.45 ± 0.05 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	0.0447
Residual factor for significantly intense reflections	0.037
Weighted residual factors for all reflections	0.0946
Weighted residual factors for significantly intense reflections	0.0898
Weighted residual factors for all reflections included in the refinement	0.0946
Goodness-of-fit parameter for all reflections included in the refinement	0.9809
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4027439.cif
81521	2013-04-15	cif/ Adding structures of 4027439 via cif-deposit CGI script.	4027439.cif