Crystallography Open Database

Information card for entry 1551027

Preview

Coordinates	1551027.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H27.88 F N3 O3.94
Calculated formula	C18 H27.88 F N3 O3.94
SMILES	Fc1ccc([C@@H](NC(=O)C(NC(=O)C(NC(=O)C)(C)C)(C)C)C)cc1.O
Title of publication	Single-Conformation Spectroscopy of Capped Aminoisobutyric Acid Dipeptides: The Effect of C-Terminal Cap Chromophores on Conformation.
Authors of publication	Fischer, Joshua L.; Elvir, Brayan R.; DeLucia, Sally-Ann; Blodgett, Karl N.; Zeller, Matthias; Kubasik, Matthew A.; Zwier, Timothy S.
Journal of publication	The journal of physical chemistry. A
Year of publication	2019
Journal volume	123
Journal issue	19
Pages of publication	4178 - 4187
a	8.5837 ± 0.0003 Å
b	12.3394 ± 0.0004 Å
c	19.5795 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	2073.82 ± 0.12 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
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	0.0373
Residual factor for significantly intense reflections	0.035
Weighted residual factors for significantly intense reflections	0.0958
Weighted residual factors for all reflections included in the refinement	0.0981
Goodness-of-fit parameter for all reflections included in the refinement	1.07
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
223239 (current)	2019-11-04	cif/ Updating files of 1551027 Original log message: Adding full bibliography for 1551027.cif.	1551027.cif
215111	2019-05-13	cif/ Adding structures of 1551027 via cif-deposit CGI script.	1551027.cif