Crystallography Open Database

Information card for entry 2204670

2204669 << 2204670 >> 2204671

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Structure parameters

Chemical name	(4R,9S)-4-Hydroxymethyl-3,8-dioxa-1,6-diazaspiro[4.4]nonane-2,7-dithione monohydrate
Formula	C6 H10 N2 O4 S2
Calculated formula	C6 H10 N2 O4 S2
SMILES	S=C1O[C@H]([C@]2(N1)NC(=S)OC2)CO.O
Title of publication	(4<i>R</i>,9<i>S</i>)-4-Hydroxymethyl-3,8-dioxa-1,6-diazaspiro[4.4]nonane-2,7-dithione monohydrate
Authors of publication	Cioci, Gianluca; Leconte, Nicolas; Tatibouët, Arnaud; Rollin, Patrick; Pérez, Serge; Imberty, Anne
Journal of publication	Acta Crystallographica Section E
Year of publication	2004
Journal volume	60
Journal issue	12
Pages of publication	o2399 - o2401
a	7.036 ± 0.002 Å
b	10.336 ± 0.003 Å
c	13.814 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1004.6 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.0513
Residual factor for significantly intense reflections	0.051
Weighted residual factors for significantly intense reflections	0.1297
Weighted residual factors for all reflections included in the refinement	0.1302
Goodness-of-fit parameter for all reflections included in the refinement	1.08
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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