Information card for entry 4026774

Structure parameters

• Formula: C23 H24 Br N O3
• Calculated formula: C23 H24 Br N O3
• SMILES: Brc1ccc(CN2[C@]3(O)[C@@]4(OC)[C@@H]([C@@H]([C@H](C3)c3ccccc3)C)[C@H]4C2=O)cc1.Brc1ccc(CN2[C@@]3(O)[C@]4(OC)[C@H]([C@H]([C@@H](C3)c3ccccc3)C)[C@@H]4C2=O)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: 11.4651 ± 0.0003 Å
• b: 10.4634 ± 0.0002 Å
• c: 17.3065 ± 0.0005 Å
• α: 90°
• β: 102.084 ± 0.001°
• γ: 90°
• Cell volume: 2030.15 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0627
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0746
• Weighted residual factors for all reflections included in the refinement: 0.0851
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No