Information card for entry 7213435

Structure parameters

• Formula: C24 H28 N4 O7
• Calculated formula: C24 H28 N4 O7
• SMILES: N1(Cc2ccccc2)C[C@@H](N2OC=C([C@@]2(c2c1nc(nc2OC)OC)C)C(=O)OC)CC(=O)OC.N1(Cc2ccccc2)C[C@H](N2OC=C([C@]2(c2c1nc(nc2OC)OC)C)C(=O)OC)CC(=O)OC
• Title of publication: Pyrimidine annelated heterocycles - synthesis and cycloaddition of the first pyrimido[1,4]diazepine N-oxides
• Authors of publication: Heaney, Frances; Burke, Cathriona; Cunningham, Desmond; McArdle, Patrick
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2001
• Journal issue: 6
• Pages of publication: 622
• a: 10.628 ± 0.005 Å
• b: 11.108 ± 0.003 Å
• c: 11.442 ± 0.005 Å
• α: 71.62 ± 0.03°
• β: 74.82 ± 0.04°
• γ: 85 ± 0.03°
• Cell volume: 1237.1 ± 0.9 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 all reflections: 0.1506
• Residual factor for significantly intense reflections: 0.0836
• Weighted residual factors for significantly intense reflections: 0.219
• Weighted residual factors for all reflections included in the refinement: 0.2502
• Goodness-of-fit parameter for all reflections included in the refinement: 0.957
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No