Information card for entry 7151354

Structure parameters

• Formula: C27 H26 N2 O7
• Calculated formula: C27 H26 N2 O7
• SMILES: O(c1ccc(N2C([N+](=Cc3c2cccc3)C(=C([O-])C(=O)OC)C(=O)OC)c2ccccc2)cc1)C.O
• 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: 11.25 ± 0.0002 Å
• b: 11.291 ± 0.0002 Å
• c: 11.708 ± 0.0002 Å
• α: 76.459 ± 0.001°
• β: 64.71 ± 0.001°
• γ: 64.809 ± 0.001°
• Cell volume: 1214.28 ± 0.04 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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 all reflections: 0.0837
• Residual factor for significantly intense reflections: 0.0634
• Weighted residual factors for significantly intense reflections: 0.1751
• Weighted residual factors for all reflections included in the refinement: 0.1938
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No