Information card for entry 4026935

Structure parameters

• Formula: C26 H26 N2 O7
• Calculated formula: C26 H26 N2 O7
• SMILES: O=N(=O)c1ccc(cc1)C(=O)O/C=C(C[C@@H](/C=C/C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)C)/C
• Title of publication: A General, Asymmetric, and Noniterative Synthesis of Trideoxypropionates. Straightforward Syntheses of the Pheromones (+)-Vittatalactone and (+)-Norvittatalactone
• Authors of publication: Christian F. Weise; Matthias C. Pischl; Andreas Pfaltz; Christoph Schneider
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 1477 - 1488
• a: 11.313 ± 0.0003 Å
• b: 6.289 ± 0.0002 Å
• c: 17.3747 ± 0.0006 Å
• α: 90°
• β: 92.826 ± 0.003°
• γ: 90°
• Cell volume: 1234.66 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.088
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0474
• Weighted residual factors for all reflections included in the refinement: 0.0544
• Goodness-of-fit parameter for all reflections included in the refinement: 0.823
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No