Crystallography Open Database

Information card for entry 7215473

Preview

Coordinates	7215473.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H24 O6
Calculated formula	C18 H24 O6
SMILES	O=C(O)Cc1c(CC)c(CC(=O)O)c(CC)c(CC(=O)O)c1CC
Title of publication	The role of secondary ammonium cations in controlling the conformation of C3-symmetric acid moieties and its implication for the design of supramolecular capsules
Authors of publication	Adalder, Tapas Kumar; Dastidar, Parthasarathi
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	22
Pages of publication	4867
a	10.125 ± 0.006 Å
b	4.993 ± 0.003 Å
c	37.33 ± 0.02 Å
α	90°
β	93.079 ± 0.015°
γ	90°
Cell volume	1884.5 ± 1.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0938
Residual factor for significantly intense reflections	0.0792
Weighted residual factors for significantly intense reflections	0.2436
Weighted residual factors for all reflections included in the refinement	0.2647
Goodness-of-fit parameter for all reflections included in the refinement	1.161
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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