Crystallography Open Database

Information card for entry 4029439

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Coordinates	4029439.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H44 O8
Calculated formula	C28 H44 O8
Title of publication	Strength from Weakness: Conformational Divergence between Solid and Solution States of Substituted Cyclitols Facilitated by CH···O Hydrogen Bonding.
Authors of publication	Vibhute, Amol M.; Sureshan, Kana M.
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	79
Journal issue	11
Pages of publication	4892 - 4908
a	46.9596 ± 0.0011 Å
b	12.7191 ± 0.0003 Å
c	20.5382 ± 0.0005 Å
α	90°
β	107.083 ± 0.002°
γ	90°
Cell volume	11725.9 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.3114
Residual factor for significantly intense reflections	0.0619
Weighted residual factors for significantly intense reflections	0.1422
Weighted residual factors for all reflections included in the refinement	0.2927
Goodness-of-fit parameter for all reflections included in the refinement	0.939
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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