Crystallography Open Database

Information card for entry 2241968

2241967 << 2241968 >> 2241969

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Structure parameters

Chemical name	[(3a<i>R</i>,5<i>R</i>,6<i>R</i>,7<i>R</i>,7a<i>S</i>)-6,7-Bis(acetyloxy)-2-oxooctahydropyrano[3,2-<i>b</i>]pyrrol-5-yl]methyl acetate
Formula	C14 H19 N O8
Calculated formula	C14 H19 N O8
SMILES	C([C@@H]1[C@H]([C@@H]([C@@H]2[C@@H](CC(=O)N2)O1)OC(=O)C)OC(=O)C)OC(=O)C
Title of publication	Crystal structures of three bicyclic carbohydrate derivatives
Authors of publication	Schilde, Uwe; Kelling, Alexandra; Umbreen, Sumaira; Linker, Torsten
Journal of publication	Acta Crystallographica Section E
Year of publication	2016
Journal volume	72
Journal issue	12
Pages of publication	1839 - 1844
a	7.0784 ± 0.0005 Å
b	6.1454 ± 0.0003 Å
c	18.5176 ± 0.0012 Å
α	90°
β	100.476 ± 0.005°
γ	90°
Cell volume	792.08 ± 0.09 Å³
Cell temperature	210 ± 2 K
Ambient diffraction temperature	210 ± 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	0.0435
Residual factor for significantly intense reflections	0.0417
Weighted residual factors for significantly intense reflections	0.1101
Weighted residual factors for all reflections included in the refinement	0.1122
Goodness-of-fit parameter for all reflections included in the refinement	1.076
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
301807 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure.	2241968.cif 2241968.hkl
188752	2016-11-30	cif/ hkl/ Adding structures of 2241966, 2241967, 2241968 via cif-deposit CGI script.	2241968.cif 2241968.hkl