Information card for entry 2101246

Structure parameters

• Formula: C21 H24 N2 O4
• Calculated formula: C21 H24 N2 O4
• SMILES: O(C)c1cc2c(N(C3(Oc4c(N=C3)c(OC)cc(OC)c4)C2(C)C)C)cc1
• 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: 8.025 ± 0.002 Å
• b: 12.415 ± 0.003 Å
• c: 19.319 ± 0.004 Å
• α: 90°
• β: 99.31 ± 0.02°
• γ: 90°
• Cell volume: 1899.4 ± 0.8 ų
• Cell temperature: 173 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: 0.0486
• Weighted residual factors for significantly intense reflections: 0.0749
• Goodness-of-fit parameter for significantly intense reflections: 1.56
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No