Crystallography Open Database

Information card for entry 4027436

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Structure parameters

Formula	C21 H26 F N O
Calculated formula	C21 H26 F N O
SMILES	F[C@H]1[C@H](O)[C@@H](N(Cc2ccccc2)Cc2ccccc2)CCCC1.F[C@@H]1[C@@H](O)[C@H](N(Cc2ccccc2)Cc2ccccc2)CCCC1
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	9.8827 ± 0.0002 Å
b	15.4422 ± 0.0003 Å
c	12.2289 ± 0.0003 Å
α	90°
β	108.235 ± 0.0009°
γ	90°
Cell volume	1772.54 ± 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0494
Residual factor for significantly intense reflections	0.0365
Weighted residual factors for all reflections	0.0903
Weighted residual factors for significantly intense reflections	0.085
Weighted residual factors for all reflections included in the refinement	0.0903
Goodness-of-fit parameter for all reflections included in the refinement	0.9613
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.	4027436.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.	4027436.cif
81518	2013-04-15	cif/ Adding structures of 4027436 via cif-deposit CGI script.	4027436.cif