Crystallography Open Database

Information card for entry 2202574

2202573 << 2202574 >> 2202575

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Coordinates	Coordinates are not available: file is not found.
Original IUCr paper	HTML

Structure parameters

Formula	C12 H22 N2 O6
Calculated formula	C12 H22 N2 O6
SMILES	O[C@H]1[C@H](O)[C@@H](O)CN2C[C@H]3N(C[C@H](O)[C@@H](O)[C@@H]3O)C[C@H]12
Title of publication	(1<i>R</i>,2<i>R</i>,3<i>S</i>,5<i>R</i>,6<i>R</i>,7<i>S</i>,9a<i>R</i>,10a<i>R</i>)-4a,8a-Diazaperhydroanthracene-1,2,3,5,6,7-hexaol
Authors of publication	Furneaux, Richard H.; Gainsford, Graeme J.; Mason, Jennifer M.; Tyler, Peter C.
Journal of publication	Acta Crystallographica Section E
Year of publication	2003
Journal volume	59
Journal issue	9
Pages of publication	o1370 - o1371
a	6.702 ± 0.002 Å
b	13.099 ± 0.005 Å
c	14.893 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1307.4 ± 0.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
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	0.066
Residual factor for significantly intense reflections	0.046
Weighted residual factors for significantly intense reflections	0.087
Weighted residual factors for all reflections included in the refinement	0.094
Goodness-of-fit parameter for all reflections included in the refinement	0.976
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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