Crystallography Open Database

Information card for entry 2012227

2012226 << 2012227 >> 2012228

Preview

Coordinates	2012227.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	3-O-acetyl-4-deoxy-4-iodo-β-D-fructofuranosyl 2,3,6-tri-O-acetyl-4-chloro-4-deoxy-α-D-glucopyranoside
Formula	C20 H28 Cl I O13
Calculated formula	C20 H28 Cl I O13
SMILES	I[C@H]1[C@H](OC(=O)C)[C@](O[C@H]2O[C@@H]([C@@H](Cl)[C@H](OC(=O)C)[C@H]2OC(=O)C)COC(=O)C)(O[C@@H]1CO)CO
Title of publication	3-<i>O</i>-Acetyl-4-deoxy-4-iodo-β-<small>D</small>-fructofuranosyl 2,3,6-tri-<i>O</i>-acetyl-4-chloro-4-deoxy-α-<small>D</small>-glucopyranoside
Authors of publication	Linden, Anthony; Lee, C. Kuan; Muhammad Sofian, A. S.
Journal of publication	Acta Crystallographica Section C
Year of publication	2001
Journal volume	57
Journal issue	9
Pages of publication	1098 - 1100
a	8.8407 ± 0.0001 Å
b	10.5562 ± 0.0001 Å
c	28.2974 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	2640.83 ± 0.05 Å³
Cell temperature	160 ± 1 K
Ambient diffraction temperature	160 ± 1 K
Number of distinct elements	5
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	0.0443
Residual factor for significantly intense reflections	0.0347
Weighted residual factors for all reflections included in the refinement	0.076
Goodness-of-fit parameter for all reflections included in the refinement	1.027
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

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