Crystallography Open Database

Information card for entry 2202173

2202172 << 2202173 >> 2202174

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Coordinates	Coordinates are not available: file is not found.
Structure factors	2202173.hkl
Original IUCr paper	HTML

Structure parameters

Formula	C81 H87 N O10
Calculated formula	C81 H87 N O10
SMILES	O=C1CCCC(=C1)C(=O)N(CC=C)CCC.OC([C@@H]1OC2(O[C@H]1C(O)(c1ccccc1)c1ccccc1)CCCCC2)(c1ccccc1)c1ccccc1.OC([C@@H]1OC2(O[C@H]1C(O)(c1ccccc1)c1ccccc1)CCCCC2)(c1ccccc1)c1ccccc1
Title of publication	(<i>R,R</i>)-({-})-<i>trans</i>-1,4-Dioxaspiro[4,5]decane-2,3-diylbis(diphenylmethanol) <i>N</i>-allyl-<i>N</i>-propyl-3-oxo-1-cyclohexenecarboxamide (2/1 inclusion compound)
Authors of publication	Ohba, Shigeru; Miyamoto, Hisakazu
Journal of publication	Acta Crystallographica Section E
Year of publication	2003
Journal volume	59
Journal issue	5
Pages of publication	o646 - o648
a	10.4041 ± 0.0016 Å
b	34.308 ± 0.004 Å
c	9.5158 ± 0.0012 Å
α	90°
β	93.338 ± 0.011°
γ	90°
Cell volume	3390.8 ± 0.8 Å³
Cell temperature	248 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for significantly intense reflections	0.0615
Weighted residual factors for all reflections included in the refinement	0.1723
Goodness-of-fit parameter for all reflections included in the refinement	1.019
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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