Information card for entry 7130437

Structure parameters

• Formula: C38 H41 Br O5 Si
• Calculated formula: C38 H41 Br O5 Si
• SMILES: c1(ccc(cc1)C(=O)Oc1cc(c2cc(oc2c1C(=O)[C@H]1[C@H](c2ccccc2)CC=C(C)[C@H]1CC=C(C)C)[Si](C)(C)C)OC)Br.c1(ccc(cc1)C(=O)Oc1cc(c2cc(oc2c1C(=O)[C@@H]1[C@@H](c2ccccc2)CC=C(C)[C@@H]1CC=C(C)C)[Si](C)(C)C)OC)Br
• Title of publication: Total synthesis of (-)-panduratin D.
• Authors of publication: Bavikar, Suhas Ravindra; Lo, Hong-Jay; Sai Pavan Kumar, Chebolu Naga Sesha; Chein, Rong-Jie
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2022
• Journal volume: 58
• Journal issue: 61
• Pages of publication: 8564 - 8567
• a: 11.507 ± 0.007 Å
• b: 11.622 ± 0.007 Å
• c: 15.292 ± 0.008 Å
• α: 81.31 ± 0.02°
• β: 69.658 ± 0.019°
• γ: 70.312 ± 0.014°
• Cell volume: 1804.1 ± 1.8 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0686
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1111
• Weighted residual factors for all reflections included in the refinement: 0.125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No