Information card for entry 2009984

Structure parameters

• Chemical name: ethyl 1-methyl-4-(2,6-dimethylphenyl)-2-oxa-3,7,8-triazatricyclo [3,3,0^1,5^,0^6,10^]deca-3,8-diene-7-carboxylate
• Formula: C18 H21 N3 O3
• Calculated formula: C19 H16 N3 O3
• SMILES: [C@@]12(ON=C([C@H]1[C@@H]1N(N=C[C@H]21)C(=O)OCC)c1c(cccc1C)C)C.[C@]12(ON=C([C@@H]1[C@H]1N(N=C[C@@H]21)C(=O)OCC)c1c(cccc1C)C)C
• Title of publication: Structure of a triazaoxatricyclodecadiene derivative. Partial disorder and a packing energy study
• Authors of publication: Gioanna Gelli; Enzo Cadoni; Marcella Pani; Maria M. Carnasciali; Angelo Mugnoli; Paolo Beltrame
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 8
• Pages of publication: 1323 - 1326
• a: 8.414 ± 0.004 Å
• b: 9.253 ± 0.003 Å
• c: 23.38 ± 0.01 Å
• α: 90°
• β: 100.72 ± 0.04°
• γ: 90°
• Cell volume: 1788.5 ± 1.3 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Residual factor for significantly intense reflections: 0.0704
• Weighted residual factors for significantly intense reflections: 0.0993
• Goodness-of-fit parameter for significantly intense reflections: 2.82
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No