Crystallography Open Database

Information card for entry 2008964

2008963 << 2008964 >> 2008965

Preview

Coordinates	2008964.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	(±)-(3'aα,3'bα,6'aα,7'aα)-octahydro-5,5-dimethyl-spiro[1,3-dioxane- 2,5'(2'H)pentaleno[2,1-b]furan]-2'-one
Formula	C15 H22 O4
Calculated formula	C15 H22 O4
SMILES	O1C2(OCC(C1)(C)C)C[C@@H]1[C@H](C2)[C@H]2[C@H](OC(=O)C2)C1.O1C2(OCC(C1)(C)C)C[C@H]1[C@@H](C2)[C@@H]2[C@@H](OC(=O)C2)C1
Title of publication	(±)-(3'aα,3'bα,6'aα,7'aα)- and (±)-(3'aα,3'bβ,6'aβ,7'aα)-2,3,3a,3b,4,5,6,6a,7,7a-decahydro-5,5-dimethylspiro[1,3-dioxane-2,5'-pentaleno[2,1-<i>b</i>]furan]-2'-one
Authors of publication	Bats, Jan W.; Öhlinger, Stefan H.; Mulzer, Johann
Journal of publication	Acta Crystallographica Section C
Year of publication	1999
Journal volume	55
Journal issue	9
Pages of publication	IUC9900111
a	5.6779 ± 0.001 Å
b	6.3017 ± 0.0011 Å
c	20.48 ± 0.003 Å
α	88.37 ± 0.011°
β	86.483 ± 0.007°
γ	70.162 ± 0.011°
Cell volume	688 ± 0.2 Å³
Cell temperature	134 ± 2 K
Ambient diffraction temperature	134 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.045
Residual factor for significantly intense reflections	0.039
Weighted residual factors for all reflections included in the refinement	0.125
Goodness-of-fit parameter for all reflections included in the refinement	1.557
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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