Information card for entry 1547061

Structure parameters

• Formula: C16 H16 O4
• Calculated formula: C16 H16 O4
• SMILES: O=C1[C@H]2C(=O)[C@@](C1)(CCc1ccccc21)C(=O)OCC.O=C1[C@@H]2C(=O)[C@](C1)(CCc1ccccc21)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: 12.2416 ± 0.0009 Å
• b: 15.1877 ± 0.0011 Å
• c: 7.6373 ± 0.0006 Å
• α: 90°
• β: 94.46 ± 0.001°
• γ: 90°
• Cell volume: 1415.64 ± 0.18 ų
• Cell temperature: 303 ± 2 K
• Ambient diffraction temperature: 303 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0446
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0938
• Weighted residual factors for all reflections included in the refinement: 0.0998
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No