Crystallography Open Database

Information card for entry 2003073

2003072 << 2003073 >> 2003074

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Coordinates	2003073.cif
Original IUCr paper	HTML

Structure parameters

Common name	geraniin
Formula	C41 H42 O34
Calculated formula	C41 H42 O34
SMILES	[C@H]1(OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]2OC(=O)c3cc(O)c(O)c4O[C@]5(C(=O)C=C(C(=O)O[C@H]6[C@@H]2OC(=O)c2cc(O)c(O)c(O)c2c2c(C(=O)OC[C@H]6O1)cc(O)c(O)c2O)[C@@H](c34)C5(O)O)O.O.O.O.O.O.O.O
Title of publication	Structure of the Tannin Geraniin Based on Conventional X-ray Data at 295 K and on Synchrotron Data at 293 and 120 K
Authors of publication	Luger, Peter; Weber, Manuela; Kashino,Setsuo; Amakura, Yoshiaki; Yoshida, Takashi; Okuda, Takuo; Beurskens, Gezina; Dauter, Zbigniew
Journal of publication	Acta Crystallographica Section B
Year of publication	1998
Journal volume	54
Journal issue	5
Pages of publication	687 - 694
a	12.96 ± 0.002 Å
b	29.11 ± 0.002 Å
c	11.51 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	4342.3 ± 1.1 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0439
Residual factor for significantly intense reflections	0.0379
Weighted residual factors for all reflections	0.143
Weighted residual factors for significantly intense reflections	0.0978
Goodness-of-fit parameter for all reflections	1.071
Goodness-of-fit parameter for significantly intense reflections	1.032
Diffraction radiation wavelength	0.928 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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