Information card for entry 4130603

Structure parameters

• Formula: C16 H17 N O2
• Calculated formula: C16 H17 N O2
• SMILES: c1(c(c(ccc1)OC)O)/C=N/c1cc(c(cc1)C)C
• Title of publication: Mechanically Flexible Organic Crystals Achieved by Introducing Weak Interactions in Structure: Supramolecular Shape Synthons.
• Authors of publication: Krishna, Gamidi Rama; Devarapalli, Ramesh; Lal, Garima; Reddy, C. Malla
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 41
• Pages of publication: 13561 - 13567
• a: 13.605 ± 0.004 Å
• b: 7.147 ± 0.003 Å
• c: 28.422 ± 0.01 Å
• α: 90°
• β: 94.298 ± 0.007°
• γ: 90°
• Cell volume: 2755.8 ± 1.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• 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: 0.2067
• Residual factor for significantly intense reflections: 0.1201
• Weighted residual factors for significantly intense reflections: 0.2671
• Weighted residual factors for all reflections included in the refinement: 0.3025
• Goodness-of-fit parameter for all reflections included in the refinement: 1.158
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No