Crystallography Open Database

Information card for entry 2242181

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Structure parameters

Chemical name	(4<i>S</i>,5<i>R</i>,6<i>S</i>)-4,5,6-Trihydroxy-3-methylcyclohex-2-enone
Formula	C7 H10 O4
Calculated formula	C7 H10 O4
SMILES	C1(=O)C=C(C)[C@@H]([C@H]([C@@H]1O)O)O
Title of publication	Crystal structure and absolute configuration of (4<i>S</i>,5<i>R</i>,6<i>S</i>)-4,5,6-trihydroxy-3-methylcyclohex-2-enone (gabosine H)
Authors of publication	Tibhe, Gaurao D.; Macías, Mario A.; Pandolfi, Enrique; Schapiro, Valeria; Suescun, Leopoldo
Journal of publication	Acta Crystallographica Section E
Year of publication	2017
Journal volume	73
Journal issue	4
Pages of publication	606 - 609
a	5.4143 ± 0.0002 Å
b	5.4176 ± 0.0002 Å
c	11.92 ± 0.0005 Å
α	90°
β	90.977 ± 0.001°
γ	90°
Cell volume	349.59 ± 0.02 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0333
Residual factor for significantly intense reflections	0.033
Weighted residual factors for significantly intense reflections	0.0874
Weighted residual factors for all reflections included in the refinement	0.0877
Goodness-of-fit parameter for all reflections included in the refinement	1.079
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
199151 (current)	2017-07-25	cif/ hkl/ Adding structures of 2242181 via cif-deposit CGI script.	2242181.cif 2242181.hkl