Information card for entry 1507436

Structure parameters

• Formula: C21 H22 O2
• Calculated formula: C21 H22 O2
• SMILES: O=C1c2ccccc2[C@@]([C@H]2[C@H]1CCC2)(CO)Cc1ccccc1.O=C1c2ccccc2[C@]([C@@H]2[C@@H]1CCC2)(CO)Cc1ccccc1
• Title of publication: Dearomatizing Annelation of Five-Membered Rings to Naphthalenes by Organolithium Cyclization
• Authors of publication: Clayden, Jonathan; Kenworthy, Martin N.
• Journal of publication: Organic Letters
• Year of publication: 2002
• Journal volume: 4
• Journal issue: 5
• Pages of publication: 787
• a: 10.83 ± 0.05 Å
• b: 10.22 ± 0.02 Å
• c: 15.06 ± 0.06 Å
• α: 90°
• β: 90.32 ± 0.015°
• γ: 90°
• Cell volume: 1667 ± 11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0677
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1143
• Weighted residual factors for all reflections included in the refinement: 0.1272
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No