Crystallography Open Database

Information card for entry 1556096

Preview

Coordinates	1556096.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H32 N2 O5
Calculated formula	C17 H32 N2 O5
SMILES	CC(C)(C)OC(=O)N[C@@H](C(C)C)CCC(=O)N[C@@H](C(C)C)C(=O)O
Title of publication	Temperature-induced reversible first-order single crystal to single crystal phase transition in Boc-γ(4)(R)Val-Val-OH: interplay of enthalpy and entropy.
Authors of publication	Pal, Rumpa; Reddy, M. B. Madhusudana; Dinesh, Bhimareddy; Balaram, Padmanabhan; Guru Row, Tayur N.
Journal of publication	The journal of physical chemistry. A
Year of publication	2014
Journal volume	118
Journal issue	40
Pages of publication	9568 - 9574
a	10.1695 ± 0.0005 Å
b	17.5711 ± 0.0006 Å
c	12.1157 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	2164.95 ± 0.18 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	18
Hermann-Mauguin space group symbol	P 2 21 21
Hall space group symbol	P 2bc 2
Residual factor for all reflections	0.0699
Residual factor for significantly intense reflections	0.0525
Weighted residual factors for significantly intense reflections	0.1225
Weighted residual factors for all reflections included in the refinement	0.1314
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
243456 (current)	2019-11-26	cif/ Adding structures of 1556096 via cif-deposit CGI script.	1556096.cif