Information card for entry 4122124

Structure parameters

• Formula: C11 H13 Br O6
• Calculated formula: C11 H13 Br O6
• SMILES: BrC1=C(C(=O)[C@]2(O[C@H]2C21OCCCO2)CO)CO
• Title of publication: Total synthesis of the diazobenzofluorene antibiotic (-)-kinamycin C1.
• Authors of publication: Lei, Xiaoguang; Porco, Jr, John A
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Journal issue: 46
• Pages of publication: 14790 - 14791
• a: 8.2717 ± 0.0006 Å
• b: 8.2798 ± 0.0005 Å
• c: 9.1507 ± 0.0007 Å
• α: 72.459 ± 0.003°
• β: 88.762 ± 0.004°
• γ: 75.142 ± 0.003°
• Cell volume: 576.54 ± 0.07 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0286
• Residual factor for significantly intense reflections: 0.0257
• Weighted residual factors for significantly intense reflections: 0.065
• Weighted residual factors for all reflections included in the refinement: 0.0658
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 4111124
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No