Crystallography Open Database

Information card for entry 4022629

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Structure parameters

Formula	C39 H59 N7 O5
Calculated formula	C39 H59 N7 O5
SMILES	N(Cc1c(c(c(c(c1CC)CNc1nc(ccc1)C)CC)CNc1nc(ccc1)C)CC)C(=N\C(=O)OC(C)(C)C)\NC(=O)OC(C)(C)C.OC
Title of publication	Molecular Recognition of N-Acetylneuraminic Acid with Acyclic Benzimidazolium- and Aminopyridine/guanidinium-Based Receptors
Authors of publication	Monika Mazik; Hüseyin Cavga
Journal of publication	Journal of Organic Chemistry
Year of publication	2007
Journal volume	72
Pages of publication	831 - 838
a	12.8662 ± 0.0004 Å
b	13.0458 ± 0.0004 Å
c	13.6776 ± 0.0004 Å
α	74.466 ± 0.002°
β	68.535 ± 0.002°
γ	82.989 ± 0.002°
Cell volume	2057.77 ± 0.11 Å³
Cell temperature	203 ± 2 K
Ambient diffraction temperature	203 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0732
Residual factor for significantly intense reflections	0.0478
Weighted residual factors for significantly intense reflections	0.1075
Weighted residual factors for all reflections included in the refinement	0.1204
Goodness-of-fit parameter for all reflections included in the refinement	1.014
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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