Information card for entry 4022847

Structure parameters

• Formula: C17 H15 N O3
• Calculated formula: C17 H15 N O3
• SMILES: N1[C@H]2[C@](c3c(O2)cccc3)(c2ccccc12)C(=O)OCC.N1[C@@H]2[C@@](c3c(O2)cccc3)(c2ccccc12)C(=O)OCC
• Title of publication: Oxidative Rearrangement of Indoles: A New Approach to the EFHG-Tetracyclic Core of Diazonamide A
• Authors of publication: Cyril Poriel; Mathilde Lachia; Claire Wilson; James R. Davies; Christopher J. Moody
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 2978 - 2987
• a: 7.4974 ± 0.0007 Å
• b: 8.7395 ± 0.0008 Å
• c: 11.8235 ± 0.0011 Å
• α: 88.206 ± 0.001°
• β: 75.981 ± 0.001°
• γ: 68.022 ± 0.001°
• Cell volume: 695.5 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0617
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.1546
• Weighted residual factors for all reflections included in the refinement: 0.1585
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No