Information card for entry 4026776

Structure parameters

• Formula: C26 H26 Br N O4
• Calculated formula: C26 H26 Br N O4
• SMILES: Brc1ccc(C(=O)OCCCN2C(=O)[C@@H]3[C@@H]([C@H]([C@H](C2=O)C=C3C)C)c2ccccc2)cc1.Brc1ccc(C(=O)OCCCN2C(=O)[C@H]3[C@H]([C@@H]([C@@H](C2=O)C=C3C)C)c2ccccc2)cc1
• Title of publication: Synthesis and Reactivity of Bicyclo[3.2.1]octanoid-Derived Cyclopropanes
• Authors of publication: John R. Goodell; Jennifer L. Poole; Aaron B. Beeler; Jeffrey Aubé; John A. Porco
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 9792 - 9800
• a: 7.867 ± 0.004 Å
• b: 11.447 ± 0.006 Å
• c: 13.759 ± 0.007 Å
• α: 72.21 ± 0.007°
• β: 86.597 ± 0.008°
• γ: 76.128 ± 0.008°
• Cell volume: 1145.3 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0564
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1331
• Weighted residual factors for all reflections included in the refinement: 0.151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No