Information card for entry 4024767

Structure parameters

• Formula: C31 H28 Cl2 N2 O5
• Calculated formula: C31 H28 Cl2 N2 O5
• 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: 11.4809 ± 0.0003 Å
• b: 15.1215 ± 0.0004 Å
• c: 16.5157 ± 0.0004 Å
• α: 89.189 ± 0.002°
• β: 89.323 ± 0.001°
• γ: 78.029 ± 0.001°
• Cell volume: 2804.51 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0859
• Residual factor for significantly intense reflections: 0.06
• Weighted residual factors for significantly intense reflections: 0.1536
• Weighted residual factors for all reflections included in the refinement: 0.1687
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No