Information card for entry 4024769

Structure parameters

• Formula: C23 H24 Br N O3
• Calculated formula: C23 H24 Br N O3
• SMILES: Brc1ccc(CNC(=O)[C@@H]2[C@@H]([C@H](CC(=O)C(=C2)OC)c2ccccc2)C)cc1.Brc1ccc(CNC(=O)[C@H]2[C@H]([C@@H](CC(=O)C(=C2)OC)c2ccccc2)C)cc1
• Title of publication: Development of an Automated Microfluidic Reaction Platform for Multidimensional Screening: Reaction Discovery Employing Bicyclo[3.2.1]octanoid Scaffolds
• Authors of publication: John R. Goodell; Jonathan P. McMullen; Nikolay Zaborenko; Jason R. Maloney; Chuan-Xing Ho; Klavs F. Jensen; John A. Porco; Aaron B. Beeler
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 6169 - 6180
• a: 9.9135 ± 0.0004 Å
• b: 17.8587 ± 0.0007 Å
• c: 11.2096 ± 0.0005 Å
• α: 90°
• β: 95.438 ± 0.002°
• γ: 90°
• Cell volume: 1975.64 ± 0.14 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: 0.038
• Residual factor for significantly intense reflections: 0.0277
• Weighted residual factors for significantly intense reflections: 0.0688
• Weighted residual factors for all reflections included in the refinement: 0.0723
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No