Crystallography Open Database

Information card for entry 1556097

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Coordinates	1556097.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H32 N2 O5
Calculated formula	C17 H32 N2 O5
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	9.8681 ± 0.0014 Å
b	17.5 ± 0.002 Å
c	12.2922 ± 0.0012 Å
α	90°
β	102.706 ± 0.011°
γ	90°
Cell volume	2070.8 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.046
Residual factor for significantly intense reflections	0.0386
Weighted residual factors for significantly intense reflections	0.0872
Weighted residual factors for all reflections included in the refinement	0.0892
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
243457 (current)	2019-11-26	cif/ Adding structures of 1556097 via cif-deposit CGI script.	1556097.cif