Information card for entry 1529863

Structure parameters

• Formula: C25 H26 O2
• Calculated formula: C25 H26 O2
• SMILES: c1ccccc1/C=C/[C@H](c1ccccc1O)C[C@H](CCc1ccccc1)O.c1ccccc1/C=C/[C@@H](c1ccccc1O)C[C@@H](CCc1ccccc1)O
• Title of publication: Synthesis of Diarylheptanoid Scaffolds Inspired by Calyxins I and J.
• Authors of publication: Ackrill, Thomas D.; Sparkes, Hazel A.; Willis, Christine L.
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 15
• Pages of publication: 3884 - 3887
• a: 12.3364 ± 0.0006 Å
• b: 8.7782 ± 0.0004 Å
• c: 36.9717 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4003.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1412
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for significantly intense reflections: 0.117
• Weighted residual factors for all reflections included in the refinement: 0.15
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No