Crystallography Open Database

Information card for entry 7054084

Preview

Coordinates	7054084.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H17 Cl F N O
Calculated formula	C9 H17 Cl F N O
SMILES	[Cl-].F/C(=C1\[C@H](CO)CCC1)[C@@H]([NH3+])C
Title of publication	Straightforward asymmetric synthesis of Ala-Ψ[CFCH]-Pro, a proline-containing pseudodipeptide bearing a fluoroolefin as a peptide bond mimic
Authors of publication	Dutheuil, Guillaume; Pierry, Camille; Villiers, Emilie; Couve-Bonnaire, Samuel; Pannecoucke, Xavier
Journal of publication	New Journal of Chemistry
Year of publication	2013
Journal volume	37
Journal issue	5
Pages of publication	1320
a	6.8983 ± 0.0006 Å
b	12.0634 ± 0.001 Å
c	12.5086 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	1040.93 ± 0.15 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0272
Residual factor for significantly intense reflections	0.0266
Weighted residual factors for significantly intense reflections	0.0689
Weighted residual factors for all reflections included in the refinement	0.07
Goodness-of-fit parameter for all reflections included in the refinement	1.118
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
180094 (current)	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/40.	7054084.cif
110386	2014-04-18	cif/ Adding structures of 7054084 via cif-deposit CGI script.	7054084.cif