Crystallography Open Database

Information card for entry 2003680

2003679 << 2003680 >> 2003681

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Coordinates	2003680.cif
Original IUCr paper	HTML

Structure parameters

Formula	C24 H30 O2 S
Calculated formula	C24 H30 O2 S
SMILES	S(C[C@H]1[C@H]2CC(=O)[C@H]3[C@@](C2)(C[C@H]2[C@@H]([C@]3(C)O)CCC=C2)C1)c1ccccc1.S(C[C@@H]1[C@@H]2CC(=O)[C@@H]3[C@](C2)(C[C@@H]2[C@H]([C@@]3(C)O)CCC=C2)C1)c1ccccc1
Title of publication	Construction of the Tetracyclic Skeleton of Leucothol A. 1,2,4a,5,6,7,8,9,10,10a,11,11a-Dodecahydro-11-hydroxy-11-methyl-7-phenylthiomethyl-5a<i>H</i>-5a,8-methanocyclohepta[<i>b</i>]naphthalen-10-one
Authors of publication	Kraus, G. A.; Su, Q.; Young, Jnr, V. G.
Journal of publication	Acta Crystallographica Section C
Year of publication	1995
Journal volume	51
Journal issue	7
Pages of publication	1366 - 1368
a	5.976 ± 0.001 Å
b	13.146 ± 0.001 Å
c	25.883 ± 0.003 Å
α	90°
β	93.84 ± 0.01°
γ	90°
Cell volume	2028.8 ± 0.4 Å³
Cell temperature	213 ± 1 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.046
Residual factor for significantly intense reflections	0.0399
Weighted residual factors for all reflections	0.1
Weighted residual factors for significantly intense reflections	0.0957
Goodness-of-fit parameter for all reflections	1.044
Goodness-of-fit parameter for significantly intense reflections	1.08
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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