Crystallography Open Database

Information card for entry 4514018

Preview

Coordinates	4514018.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H37 F N2 O5 S
Calculated formula	C27 H37 F N2 O5 S
SMILES	CC1([C@]23[C@@H](C[C@H]1CC2)N(C(=O)[C@@H](/C=C(/CNC(=O)OC(C)(C)C)F)Cc1ccccc1)S(=O)(=O)C3)C
Title of publication	Synthesis of Gly-ψ[(Z)CF═CH]-Phe, a Fluoroalkene Dipeptide Isostere, and Its Incorporation into a Leu-enkephalin Peptidomimetic.
Authors of publication	Nadon, Jean-François; Rochon, Kristina; Grastilleur, Sébastien; Langlois, Guillaume; Dao, Thi Thanh Hà; Blais, Véronique; Guérin, Brigitte; Gendron, Louis; Dory, Yves L.
Journal of publication	ACS chemical neuroscience
Year of publication	2017
Journal volume	8
Journal issue	1
Pages of publication	40 - 49
a	9.2408 ± 0.0014 Å
b	12.5092 ± 0.0016 Å
c	23.734 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2743.5 ± 0.6 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0467
Residual factor for significantly intense reflections	0.0416
Weighted residual factors for significantly intense reflections	0.0931
Weighted residual factors for all reflections included in the refinement	0.098
Goodness-of-fit parameter for all reflections included in the refinement	1.178
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
191233 (current)	2017-02-03	cif/ Adding structures of 4514018 via cif-deposit CGI script.	4514018.cif