Information card for entry 4021900

Structure parameters

• Common name: Compound X
• Formula: C16 H15 N O2
• Calculated formula: C16 H15 N O2
• SMILES: C1(=O)Cc2c(cc(cc2)OC)N1Cc1ccccc1
• Title of publication: Solid Phase Approaches to N-Heterocycles Using a Sulfur Linker Cleaved by SmI~2~
• Authors of publication: Laura A. McAllister; Kristy L. Turner; Stephen Brand; Mark Stefaniak; David J. Procter
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 6497 - 6507
• a: 8.3006 ± 0.0002 Å
• b: 10.7427 ± 0.0002 Å
• c: 14.3728 ± 0.0004 Å
• α: 90°
• β: 95.137 ± 0.001°
• γ: 90°
• Cell volume: 1276.49 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0555
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1064
• Weighted residual factors for all reflections included in the refinement: 0.1146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No