Crystallography Open Database

Information card for entry 4022986

Preview

Coordinates	4022986.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H45 N3 O3
Calculated formula	C39 H45 N3 O3
SMILES	N(Cc1c(CC)c(c(c(c1CC)CNc1cc(ccc1)C(=O)C)CC)CNc1cc(ccc1)C(=O)C)c1cc(ccc1)C(=O)C
Title of publication	Oxime-Based Receptors for Mono- and Disaccharides
Authors of publication	Monika Mazik; Arno C. Buthe
Journal of publication	Journal of Organic Chemistry
Year of publication	2007
Journal volume	72
Pages of publication	8319 - 8326
a	17.5611 ± 0.0011 Å
b	17.5611 ± 0.0011 Å
c	19.507 ± 0.0018 Å
α	90°
β	90°
γ	120°
Cell volume	5209.8 ± 0.7 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	4
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.0839
Residual factor for significantly intense reflections	0.0618
Weighted residual factors for significantly intense reflections	0.149
Weighted residual factors for all reflections included in the refinement	0.1587
Goodness-of-fit parameter for all reflections included in the refinement	1.061
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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