Information card for entry 2101245

Structure parameters

• Formula: C20 H22 N2 O3
• Calculated formula: C20 H22 N2 O3
• SMILES: COc1cc(OC)c2c(c1)OC1(C=N2)N(C)c2c(C1(C)C)cccc2
• Title of publication: Structure of three novel photochromic compounds; X-ray crystallographic and theoretical studies
• Authors of publication: Crano, J.; Knowles, D.; Kwiatkowski, P.; Flood, T.; Ross, R.; Chiang, L.; Lasch, J.; Chadha, R.; Siuzdak, G.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 6
• Pages of publication: 772 - 779
• a: 12.151 ± 0.002 Å
• b: 12.09 ± 0.004 Å
• c: 24.836 ± 0.004 Å
• α: 90°
• β: 90.31 ± 0.01°
• γ: 90°
• Cell volume: 3648.5 ± 1.5 ų
• Cell temperature: 296 K
• Number of distinct elements: 4
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.063
• Weighted residual factors for significantly intense reflections: 0.0794
• Goodness-of-fit parameter for significantly intense reflections: 2.43
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No