Information card for entry 2022166

Structure parameters

• Chemical name: 17-Ethyl-1-hydroxymethyl-17-azapentacyclo[6.6.5.0^2,7^.0^9,14^.0^15,19^]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
• Formula: C21 H19 N O3
• Calculated formula: C21 H19 N O3
• SMILES: O=C1N(C(=O)[C@H]2C3(c4ccccc4C(c4ccccc34)[C@@H]12)CO)CC.O=C1N(C(=O)[C@@H]2C3(c4ccccc4C(c4ccccc34)[C@H]12)CO)CC
• Title of publication: Crystal and geometry-optimized structure of an anthracene-based Diels‒Alder adduct
• Authors of publication: Hillman, Zachary E.; Tanski, Joseph M.; Roberts, Andrea
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 7
• a: 12.211 ± 0.0013 Å
• b: 8.1447 ± 0.0009 Å
• c: 17.6634 ± 0.0019 Å
• α: 90°
• β: 109.43 ± 0.002°
• γ: 90°
• Cell volume: 1656.7 ± 0.3 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.045
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.1043
• Weighted residual factors for all reflections included in the refinement: 0.1098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes