Information card for entry 4024765

Structure parameters

• Formula: C17 H20 O3
• Calculated formula: C17 H20 O3
• SMILES: O[C@]1(C(=C[C@H]2[C@@H]([C@H]([C@@H]1C2=O)c1ccccc1)C)OC)C.O[C@@]1(C(=C[C@@H]2[C@H]([C@@H]([C@H]1C2=O)c1ccccc1)C)OC)C
• 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: 6.6506 ± 0.0006 Å
• b: 14.5039 ± 0.0014 Å
• c: 14.9477 ± 0.0012 Å
• α: 90°
• β: 97.781 ± 0.003°
• γ: 90°
• Cell volume: 1428.6 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0657
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1058
• Weighted residual factors for all reflections included in the refinement: 0.1149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No