Information card for entry 1507520

Structure parameters

• Formula: C13 H12 O3
• Calculated formula: C13 H12 O3
• SMILES: O1C(=O)[C@]23[C@@H]4[C@H]1C[C@H]([C@H]2[C@H]1[C@@H]3C=CC1=O)C4.O1C(=O)[C@@]23[C@H]4[C@@H]1C[C@@H]([C@@H]2[C@@H]1[C@H]3C=CC1=O)C4
• Title of publication: A 4 + 3 Cycloaddition Approach to the Synthesis of Spatol. A Formal Total Synthesis of Racemic Spatol
• Authors of publication: Harmata, Michael; Rashatasakhon, Paitoon
• Journal of publication: Organic Letters
• Year of publication: 2001
• Journal volume: 3
• Journal issue: 16
• Pages of publication: 2533
• a: 8.1348 ± 0.0004 Å
• b: 12.0317 ± 0.0005 Å
• c: 20.4322 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1999.81 ± 0.16 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0472
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.1058
• Weighted residual factors for all reflections included in the refinement: 0.1118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No