Crystallography Open Database

Information card for entry 2008121

2008120 << 2008121 >> 2008122

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Coordinates	2008121.cif
Original IUCr paper	HTML

Structure parameters

Common name	isoavarol diacetate
Chemical name	2-(perhydro-1,2,4a-trimethyl-5-methylene-1-naphthylmethyl)-p-phenylene diacetate
Formula	C25 H34 O4
Calculated formula	C25 H34 O4
SMILES	C1CCC(=C)[C@]2(CC[C@@H]([C@@]([C@H]12)(C)Cc1c(OC(=O)C)ccc(OC(=O)C)c1)C)C
Title of publication	Isoavarol diacetate
Authors of publication	Ilyin, Sergey G.; Shubina, Larisa K.; Stonik, Valentine A.; Antipin, Michael Yu.
Journal of publication	Acta Crystallographica Section C
Year of publication	1999
Journal volume	55
Journal issue	2
Pages of publication	266 - 268
a	6.462 ± 0.001 Å
b	33.014 ± 0.007 Å
c	10.457 ± 0.002 Å
α	90°
β	93.3 ± 0.03°
γ	90°
Cell volume	2227.2 ± 0.7 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.084
Residual factor for significantly intense reflections	0.05
Weighted residual factors for all reflections	0.076
Weighted residual factors for all reflections included in the refinement	0.066
Goodness-of-fit parameter for all reflections	3.555
Goodness-of-fit parameter for all reflections included in the refinement	3.385
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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