Information card for entry 2003680

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 ų
• 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 Fobs: No