Information card for entry 2005232

Structure parameters

• Chemical name: 3,6-diaza-4,5-diethoxy-9,9-dimethyl-10-hydroxy-10-isopropyl-9,10- dihydroanthracene
• Formula: C21 H28 N2 O3
• Calculated formula: C21 H28 N2 O3
• SMILES: OC1(c2c(OCC)nccc2C(c2ccnc(OCC)c12)(C)C)C(C)C
• Title of publication: Unusual Hetarynic Condensation of 3-Bromo-2-ethoxypyridine with Diisopropyl Ketone Enolate in the Presence of a Complex Base
• Authors of publication: Ianelli, S.; Nardelli, M.; Belletti, D.; Pasquier, K.; Caubère, P.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 8
• Pages of publication: 2097 - 2100
• a: 10.58 ± 0.001 Å
• b: 13.784 ± 0.003 Å
• c: 15.218 ± 0.003 Å
• α: 66.59 ± 0.01°
• β: 86.91 ± 0.03°
• γ: 75.93 ± 0.01°
• Cell volume: 1973.3 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for all reflections: 0.1067
• Weighted residual factors for significantly intense reflections: 0.0643
• Goodness-of-fit parameter for all reflections: 0.965
• Goodness-of-fit parameter for significantly intense reflections: 1.524
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No