Information card for entry 4026936

Structure parameters

• Formula: C24 H32 N2 O5
• Calculated formula: C24 H32 N2 O5
• SMILES: O=C(O/C=C(\C[C@@H](/C=C/C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)C)C)NC(C)(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: 9.074 ± 0.0003 Å
• b: 11.6141 ± 0.0003 Å
• c: 21.7822 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2295.55 ± 0.12 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0971
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0484
• Weighted residual factors for all reflections included in the refinement: 0.0545
• Goodness-of-fit parameter for all reflections included in the refinement: 0.672
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No