Information card for entry 4024768

Structure parameters

• Formula: C16 H16 O3
• Calculated formula: C16 H16 O3
• SMILES: O=C1C(=C[C@H]2C(=O)[C@@H]1[C@H]([C@@H]2C)c1ccccc1)OC
• 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: 7.5607 ± 0.0003 Å
• b: 10.2164 ± 0.0005 Å
• c: 17.0611 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1317.85 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• 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: 0.0314
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0786
• Weighted residual factors for all reflections included in the refinement: 0.0799
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No