Information card for entry 4024397

Structure parameters

• Formula: C21 H24 O4
• Calculated formula: C21 H24 O4
• SMILES: O1[C@@H](C[C@H]2C(=CC[C@@]3([C@@H]2C(=O)[C@@H](OC)CC3=O)C)C1)c1ccccc1.O1[C@H](C[C@@H]2C(=CC[C@]3([C@H]2C(=O)[C@H](OC)CC3=O)C)C1)c1ccccc1
• Title of publication: Total Synthesis of 20-Norsalvinorin A. 1. Preparation of a Key Intermediate
• Authors of publication: Ylva E. Bergman; Roger Mulder; Patrick Perlmutter
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 2589 - 2591
• a: 16.873 ± 0.0006 Å
• b: 10.3219 ± 0.0003 Å
• c: 9.8594 ± 0.0003 Å
• α: 90°
• β: 98.28 ± 0.001°
• γ: 90°
• Cell volume: 1699.23 ± 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: 0.0678
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.1236
• Weighted residual factors for all reflections included in the refinement: 0.1268
• Goodness-of-fit parameter for all reflections included in the refinement: 1.207
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No