Crystallography Open Database

Information card for entry 7238130

Preview

Coordinates	7238130.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	annulated chiro-inositol
Chemical name	(1R,2S,3R,4S,4aR,8aR)perhydro-1,2,3,4,4a,8a-naphthalenehexaol
Formula	C10 H18 O6
Calculated formula	C10 H18 O6
Title of publication	Fine tuning the hydrophilic‒hydrophobic balance in inositols through annulation: An analysis of the hydrogen-bonded architectures of ‘annulated inositols’
Authors of publication	Mehta, Goverdhan; Sen, Saikat
Journal of publication	CrystEngComm
Year of publication	2005
Journal volume	7
Journal issue	109
Pages of publication	656
a	12.559 ± 0.004 Å
b	12.916 ± 0.004 Å
c	13.86 ± 0.004 Å
α	87.959 ± 0.006°
β	87.627 ± 0.006°
γ	70.606 ± 0.006°
Cell volume	2118.3 ± 1.1 Å³
Cell temperature	292 ± 2 K
Ambient diffraction temperature	292 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0916
Residual factor for significantly intense reflections	0.0499
Weighted residual factors for significantly intense reflections	0.1116
Weighted residual factors for all reflections included in the refinement	0.1294
Goodness-of-fit parameter for all reflections included in the refinement	0.967
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
244075 (current)	2019-11-28	cif/ Adding structures of 7238128, 7238129, 7238130 via cif-deposit CGI script.	7238130.cif