Crystallography Open Database

Information card for entry 4027442

Preview

Coordinates	4027442.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H28 F N O
Calculated formula	C25 H28 F N O
SMILES	FC([C@@H](O)[C@H](N(Cc1ccccc1)Cc1ccccc1)c1ccccc1)(C)C.FC([C@H](O)[C@@H](N(Cc1ccccc1)Cc1ccccc1)c1ccccc1)(C)C
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	10.1973 ± 0.0002 Å
b	8.2488 ± 0.0001 Å
c	24.7522 ± 0.0005 Å
α	90°
β	96.244 ± 0.0006°
γ	90°
Cell volume	2069.69 ± 0.06 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0639
Residual factor for significantly intense reflections	0.0437
Weighted residual factors for all reflections	0.1135
Weighted residual factors for significantly intense reflections	0.1042
Weighted residual factors for all reflections included in the refinement	0.1135
Goodness-of-fit parameter for all reflections included in the refinement	0.9457
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.	4027442.cif
81524	2013-04-15	cif/ Adding structures of 4027442 via cif-deposit CGI script.	4027442.cif