Crystallography Open Database

Information card for entry 4027854

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Structure parameters

Formula	C18 H30 F N O6
Calculated formula	C18 H30 F N O6
SMILES	COC(=O)[C@]1(C[C@]1(C(C)C)F)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.COC(=O)[C@@]1(C[C@@]1(C(C)C)F)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
Title of publication	Synthesis of Fluorinated Cyclopropyl Amino Acid Analogues: Toward the Synthesis of Original Fluorinated Peptidomimetics.
Authors of publication	Gaëlle Milanole; Samuel Couve-Bonnaire; Jean-François Bonfanti; Philippe Jubault; Xavier Pannecoucke
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	212 - 223
a	17.3383 ± 0.0013 Å
b	10.5149 ± 0.0008 Å
c	12.2836 ± 0.0009 Å
α	90°
β	98.172 ± 0.001°
γ	90°
Cell volume	2216.7 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.0803
Residual factor for significantly intense reflections	0.0527
Weighted residual factors for significantly intense reflections	0.142
Weighted residual factors for all reflections included in the refinement	0.1616
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation probe	x-ray
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.	4027854.cif
178457	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/78.	4027854.cif
93895	2014-01-20	cif/ Adding structures of 4027854 via cif-deposit CGI script.	4027854.cif