Crystallography Open Database

Information card for entry 1534352

Preview

Coordinates	1534352.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Boc-L-Leu-L-Cys(Me)-OMe
Formula	C16 H30 N2 O5 S
Calculated formula	C16 H30 N2 O5 S
SMILES	S(C[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)CC(C)C)C(=O)OC)C
Title of publication	A terminally protected dipeptide: from crystal structure and self-assembly, through co-assembly with carbon-based materials, to a ternary catalyst for reduction chemistry in water.
Authors of publication	Mazzier, Daniela; Carraro, Francesco; Crisma, Marco; Rancan, Marzio; Toniolo, Claudio; Moretto, Alessandro
Journal of publication	Soft matter
Year of publication	2015
Journal volume	12
Journal issue	1
Pages of publication	238 - 245
a	5.08911 ± 0.00007 Å
b	12.09583 ± 0.00013 Å
c	32.4406 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1996.95 ± 0.04 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0406
Residual factor for significantly intense reflections	0.0391
Weighted residual factors for significantly intense reflections	0.1077
Weighted residual factors for all reflections included in the refinement	0.1091
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176211 (current)	2016-02-05	cif/ Updating files of 1534351, 1534352 Original log message: Adding full bibliography for 1534351--1534352.cif.	1534352.cif
160996	2015-10-08	cif/ Adding structures of 1534351, 1534352 via cif-deposit CGI script.	1534352.cif