Crystallography Open Database

Information card for entry 7151283

Preview

Coordinates	7151283.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H27 N3 O6
Calculated formula	C17 H27 N3 O6
Title of publication	Reproducibility and transferability of topological data: experimental charge density study of two modifications of L-alanyl-L-tyrosyl-L-alanine.
Authors of publication	Checińska, Lilianna; Mebs, Stefan; Hübschle, Christian B; Förster, Diana; Morgenroth, Wolfgang; Luger, Peter
Journal of publication	Organic & biomolecular chemistry
Year of publication	2006
Journal volume	4
Journal issue	17
Pages of publication	3242 - 3251
a	8.845 Å
b	9.0567 Å
c	12.3638 Å
α	90°
β	94.563°
γ	90°
Cell volume	987.282 Å³
Cell temperature	20 ± 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	0.0264
Residual factor for significantly intense reflections	0.0223
Weighted residual factors for all reflections included in the refinement	0.0177
Goodness-of-fit parameter for all reflections included in the refinement	1.6277
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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