Information card for entry 1547060

Structure parameters

• Formula: C18 H23 Br O5
• Calculated formula: C18 H23 Br O5
• SMILES: Brc1c2CC[C@@H]([C@H](O)C[C@H](c2ccc1)C(=O)OCC)C(=O)OCC.Brc1c2CC[C@H]([C@@H](O)C[C@@H](c2ccc1)C(=O)OCC)C(=O)OCC
• Title of publication: An Approach to the Welwistatin Core via a Diazoketone Rearrangement-Ring Expansion Strategy.
• Authors of publication: Lam, Shuk Mei; Wong, Wing-Tak; Chiu, Pauline
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 17
• Pages of publication: 4468 - 4471
• a: 5.2059 ± 0.0009 Å
• b: 10.5536 ± 0.0018 Å
• c: 16.861 ± 0.003 Å
• α: 99.88 ± 0.002°
• β: 95.519 ± 0.002°
• γ: 92.866 ± 0.002°
• Cell volume: 906.3 ± 0.3 ų
• Cell temperature: 301 ± 2 K
• Ambient diffraction temperature: 301 ± 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: 0.047
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0996
• Weighted residual factors for all reflections included in the refinement: 0.1037
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No