Information card for entry 4114764

Structure parameters

• Formula: C30 H32 Br Cl N2 O8
• Calculated formula: C30 H32 Br Cl N2 O8
• SMILES: BrC1=C[C@H](Oc2ccc(nc2Cl)[C@H](NC(=O)OC(C)(C)C)CC(=O)OC[C@H]2OC(O[C@@]2(C#C1)CC#C)(C)C)[C@@H](O)C#C
• Title of publication: Evidence for Facile Atropisomerism and Simple (Non-Nucleophilic) Biradical-Forming Cycloaromatization within Kedarcidin Chromophore Aglycon
• Authors of publication: Andrew G. Myers; Alexander R. Hurd; Philip C. Hogan
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 4583 - 4585
• a: 6.332 ± 0.002 Å
• b: 12.636 ± 0.005 Å
• c: 19.532 ± 0.008 Å
• α: 81.077 ± 0.007°
• β: 90 ± 0.007°
• γ: 90 ± 0.008°
• Cell volume: 1543.9 ± 1 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1667
• Residual factor for significantly intense reflections: 0.1306
• Weighted residual factors for significantly intense reflections: 0.3692
• Weighted residual factors for all reflections included in the refinement: 0.3995
• Goodness-of-fit parameter for all reflections included in the refinement: 1.54
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No