Information card for entry 2017797

Structure parameters

• Chemical name: (5a<i>R</i>*,11b<i>R</i>*)-9-methoxy-3,8,11b-trimethyl- 5,6,7,11b-tetrahydro-1<i>H</i>-pentaleno[1,6a-<i>a</i>]naphthalen- 4(2<i>H</i>)-one
• Formula: C20 H24 O2
• Calculated formula: C20 H24 O2
• SMILES: O=C1C(=C2CC[C@]3([C@]2(C1)CCc1c(c(OC)ccc31)C)C)C.O=C1C(=C2CC[C@@]3([C@@]2(C1)CCc1c(c(OC)ccc31)C)C)C
• Title of publication: A tetrahydropentaleno[1,6a-<i>a</i>]naphthalen-4(2<i>H</i>)-one of defined relative stereochemistry for use towards Agariblazeispirol C
• Authors of publication: Kennedy, Alan R.; Kerr, William J.; Paterson, Laura C.; Sutherland, Andrew
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 9
• Pages of publication: o473 - o474
• a: 10.4995 ± 0.0004 Å
• b: 15.4913 ± 0.0005 Å
• c: 9.8227 ± 0.0003 Å
• α: 90°
• β: 101.117 ± 0.003°
• γ: 90°
• Cell volume: 1567.69 ± 0.09 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 3
• 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: 0.0865
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.1
• Goodness-of-fit parameter for all reflections included in the refinement: 0.96
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes