Crystallography Open Database

Information card for entry 4503011

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Structure parameters

Formula	C45 H82 O28
Calculated formula	C45 H82 O28
Title of publication	Single Crystal Growth and Structure Determination of the Natural “High Potency” Sweetener Rebaudioside A
Authors of publication	Upreti, Mani; Smit, Jared P.; Hagen, Eric J.; Smolenskaya, Valeriya N.; Prakash, Indra
Journal of publication	Crystal Growth & Design
Year of publication	2012
Journal volume	12
Journal issue	2
Pages of publication	990
a	16.4358 ± 0.0009 Å
b	8.0564 ± 0.0004 Å
c	19.5073 ± 0.0011 Å
α	90°
β	100.12 ± 0.004°
γ	90°
Cell volume	2542.8 ± 0.2 Å³
Cell temperature	150 ± 0.02 K
Ambient diffraction temperature	150 ± 0.02 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.064
Residual factor for significantly intense reflections	0.058
Weighted residual factors for significantly intense reflections	0.157
Weighted residual factors for all reflections included in the refinement	0.162
Goodness-of-fit parameter for all reflections included in the refinement	1.067
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CU-Kα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301842 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure.	4503011.cif
179561	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/30.	4503011.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4503011.cif
37820	2012-03-04	../uploads/cif-deposit/cod/cif Adding structures of 4503011 via cif-deposit CGI script.	4503011.cif