Crystallography Open Database

Information card for entry 4115309

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Coordinates	4115309.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H71 Cl N6 O18
Calculated formula	C54 H71 Cl N6 O18
SMILES	Clc1ccccc1.[C@]12(CC[C@]3(C(=O)NC(NC1=O)(CC23)C)C(=O)OCC)C(=O)OCC
Title of publication	The Bicyclic N,N'-Diacylaminal: A New Motif for Molecular Self-Assembly
Authors of publication	Robert B. Grossman; Kazuyuki Hattori; Sean Parkin; Brian O. Patrick; Melissa A. Varner
Journal of publication	Journal of the American Chemical Society
Year of publication	2002
Journal volume	124
Pages of publication	13686 - 13687
a	12.349 ± 0.001 Å
b	15.721 ± 0.001 Å
c	15.815 ± 0.001 Å
α	105.39 ± 0.01°
β	106.01 ± 0.01°
γ	97.59 ± 0.01°
Cell volume	2774.7 ± 0.4 Å³
Cell temperature	87 ± 0.5 K
Ambient diffraction temperature	87 ± 0.5 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0943
Residual factor for significantly intense reflections	0.0564
Weighted residual factors for significantly intense reflections	0.094
Weighted residual factors for all reflections included in the refinement	0.1036
Goodness-of-fit parameter for all reflections included in the refinement	1.03
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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