Crystallography Open Database

Information card for entry 4027438

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Structure parameters

Formula	C13 H18 F N O
Calculated formula	C13 H18 F N O
SMILES	F[C@H]1[C@H](O)[C@H](NCc2ccccc2)CCC1.F[C@@H]1[C@@H](O)[C@@H](NCc2ccccc2)CCC1
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	12.5153 ± 0.0004 Å
b	5.484 ± 0.0002 Å
c	17.6551 ± 0.0005 Å
α	90°
β	103.719 ± 0.0013°
γ	90°
Cell volume	1177.17 ± 0.07 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0499
Residual factor for significantly intense reflections	0.0413
Weighted residual factors for all reflections	0.103
Weighted residual factors for significantly intense reflections	0.0986
Weighted residual factors for all reflections included in the refinement	0.103
Goodness-of-fit parameter for all reflections included in the refinement	0.994
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4027438.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4027438.cif
81520	2013-04-15	cif/ Adding structures of 4027438 via cif-deposit CGI script.	4027438.cif