Information card for entry 1504020

Structure parameters

• Chemical name: (3SR,3aRS,4SR,9aRS)-4-Benzyl-3-isopropyl-1,2,3,4,9,9a-hexahydro- 3aH-cyclopenta[b]naphthalen-3a-ol
• Formula: C23 H28 O
• Calculated formula: C23 H28 O
• SMILES: [C@@H]1(CC[C@H]2[C@@]1([C@H](c1ccccc1C2)Cc1ccccc1)O)C(C)C.[C@H]1(CC[C@@H]2[C@]1([C@@H](c1ccccc1C2)Cc1ccccc1)O)C(C)C
• Title of publication: Medium-sized carbocycles by samarium diiodide-induced carbonyl-alkene cyclizations.
• Authors of publication: Saadi, Jakub; Lentz, Dieter; Reissig, Hans-Ulrich
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 15
• Pages of publication: 3334 - 3337
• a: 9.769 ± 0.002 Å
• b: 14.36 ± 0.003 Å
• c: 14.469 ± 0.003 Å
• α: 71.8 ± 0.005°
• β: 88.188 ± 0.004°
• γ: 70.926 ± 0.004°
• Cell volume: 1816.7 ± 0.7 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 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: 0.0602
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1248
• Weighted residual factors for all reflections included in the refinement: 0.1346
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No