Information card for entry 4113074

Structure parameters

• Formula: C50 H43 Br O6
• Calculated formula: C50 H43 Br O6
• SMILES: Brc1ccc(C(=O)O[C@H]2[C@]3(O)[C@H]([C@@H]([C@]2(Oc2c3cccc2)c2ccccc2)c2ccccc2)C(=O)OC)cc1.c1ccccc1.c1ccccc1.c1ccccc1.Brc1ccc(C(=O)O[C@@H]2[C@@]3(O)[C@@H]([C@H]([C@@]2(Oc2c3cccc2)c2ccccc2)c2ccccc2)C(=O)OC)cc1.c1ccccc1.c1ccccc1.c1ccccc1
• Title of publication: A Biomimetic Approach to the Rocaglamides Employing Photogeneration of Oxidopyryliums Derived from 3-Hydroxyflavones
• Authors of publication: Baudouin Gerard; Guilford Jones; John A. Porco
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 13620 - 13621
• a: 12.027 ± 0.002 Å
• b: 27.228 ± 0.005 Å
• c: 12.927 ± 0.002 Å
• α: 90°
• β: 95.966 ± 0.004°
• γ: 90°
• Cell volume: 4210.3 ± 1.2 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 4
• 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: 0.2038
• Residual factor for significantly intense reflections: 0.0655
• Weighted residual factors for significantly intense reflections: 0.1101
• Weighted residual factors for all reflections included in the refinement: 0.1455
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No