Crystallography Open Database

Information card for entry 2214244

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Structure parameters

Chemical name	(+)-(1R,2S,3S,4S)-2-Chloro-3-(phenylselanyl)cyclohexane-1,4-diol
Formula	C12 H15 Cl O2 Se
Calculated formula	C12 H15 Cl O2 Se
SMILES	[Se]([C@@H]1[C@@H](Cl)[C@H](O)CC[C@@H]1O)c1ccccc1.[Se]([C@H]1[C@H](Cl)[C@@H](O)CC[C@H]1O)c1ccccc1
Title of publication	(+)-(1<i>R</i>,2<i>S</i>,3<i>S</i>,4<i>S</i>)-2-Chloro-3-(phenylselanyl)cyclohexane-1,4-diol
Authors of publication	Robinson, Tony V.; Taylor, Dennis K.; Tiekink, Edward R. T.
Journal of publication	Acta Crystallographica Section E
Year of publication	2007
Journal volume	63
Journal issue	7
Pages of publication	o3350 - o3350
a	13.5529 ± 0.001 Å
b	7.0627 ± 0.0005 Å
c	12.9203 ± 0.0009 Å
α	90°
β	95.443 ± 0.001°
γ	90°
Cell volume	1231.16 ± 0.15 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.033
Residual factor for significantly intense reflections	0.029
Weighted residual factors for significantly intense reflections	0.075
Weighted residual factors for all reflections included in the refinement	0.077
Goodness-of-fit parameter for all reflections included in the refinement	1.07
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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