Crystallography Open Database

Information card for entry 7151282

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Coordinates	7151282.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H26.26 N3 O7.63
Calculated formula	C15 H26.2688 N3 O7.6344
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	8.121 Å
b	9.299 Å
c	12.532 Å
α	90°
β	91.21°
γ	90°
Cell volume	946.17 Å³
Cell temperature	9 ± 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	0.0351
Residual factor for significantly intense reflections	0.0293
Weighted residual factors for all reflections included in the refinement	0.0208
Goodness-of-fit parameter for all reflections included in the refinement	2.0596
Diffraction radiation wavelength	0.5 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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