Information card for entry 4130607

Structure parameters

• Formula: C18 H21 N O2
• Calculated formula: C18 H21 N O2
• SMILES: Oc1c(OC)cccc1/C=N/c1ccc(cc1)C(C)(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: 19.4469 ± 0.0005 Å
• b: 9.7388 ± 0.0003 Å
• c: 16.3359 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3093.85 ± 0.15 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n 21 a
• Hall space group symbol: P -2ac -2n
• Residual factor for all reflections: 0.0641
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1199
• Weighted residual factors for all reflections included in the refinement: 0.1279
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No