Information card for entry 7150765

Structure parameters

• Common name: FRB961
• Formula: C24 H28 O5
• Calculated formula: C24 H28 O5
• SMILES: c1cccc2c1C(=O)[C@@H]1[C@@]3([C@@H]4C[C@H]([C@H]1OC)C(=O)[C@@]3(CC=C(C)C)OC4(C)C)O2.c1cccc2c1C(=O)[C@H]1[C@]3([C@H]4C[C@@H]([C@@H]1OC)C(=O)[C@]3(CC=C(C)C)OC4(C)C)O2
• Title of publication: Evaluation of the pharmacophoric motif of the caged Garcinia xanthones
• Authors of publication: Chantarasriwong, Oraphin; Cho, Woo Cheal; Batova, Ayse; Chavasiri, Warinthorn; Moore, Curtis; Rheingold, Arnold L.; Theodorakis, Emmanuel A.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2009
• Journal volume: 7
• Journal issue: 23
• Pages of publication: 4886 - 4894
• a: 10.501 ± 0.001 Å
• b: 14.348 ± 0.0014 Å
• c: 14.699 ± 0.0014 Å
• α: 112.084 ± 0.001°
• β: 90.477 ± 0.001°
• γ: 104.196 ± 0.001°
• Cell volume: 1977 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0583
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1287
• Weighted residual factors for all reflections included in the refinement: 0.1345
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No