Information card for entry 1529865

Structure parameters

• Formula: C35 H36 O5
• Calculated formula: C35 H36 O5
• SMILES: O1c2c(cccc2)[C@H]2C[C@H](O[C@@H](c3ccc(OC)cc3)[C@@H]2[C@H]1c1ccc(OC)cc1)CCc1ccc(OC)cc1.O1c2c(cccc2)[C@@H]2C[C@@H](O[C@H](c3ccc(OC)cc3)[C@H]2[C@@H]1c1ccc(OC)cc1)CCc1ccc(OC)cc1
• 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: 14.7165 ± 0.0004 Å
• b: 5.7937 ± 0.0001 Å
• c: 33.4045 ± 0.0008 Å
• α: 90°
• β: 101.755 ± 0.001°
• γ: 90°
• Cell volume: 2788.43 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 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: 0.0659
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.0865
• Weighted residual factors for all reflections included in the refinement: 0.097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No