Information card for entry 7151355

Structure parameters

• Formula: C39 H38 N2 O17
• Calculated formula: C39 H38 N2 O17
• SMILES: c12ccccc1N(C)[C@@H](c1ccccc1)N1O[C@@]3([C@@]([C@H]21)(C(=O)OC)[C@]3(C(=O)OC)C1=C([C@]2(O[C@]1(OC)C(=C2C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC.c12ccccc1N(C)[C@H](c1ccccc1)N1O[C@]3([C@]([C@@H]21)(C(=O)OC)[C@@]3(C(=O)OC)C1=C([C@@]2(O[C@@]1(OC)C(=C2C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC
• Title of publication: Bridgehead nitrogen heterocycles which contain the quinazoline moiety ‒ synthesis and cycloaddition of 1,2-dihydroquinazoline 3-oxides.
• Authors of publication: Heaney, Frances; McCarthy, Tomas; Mahon, Mary; McKee, V.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2005
• Journal volume: 3
• Journal issue: 24
• Pages of publication: 4351 - 4361
• a: 11.1011 ± 0.0012 Å
• b: 21.952 ± 0.002 Å
• c: 15.9307 ± 0.0017 Å
• α: 90°
• β: 103.285 ± 0.002°
• γ: 90°
• Cell volume: 3778.3 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0958
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1027
• Weighted residual factors for all reflections included in the refinement: 0.1226
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No