Information card for entry 7212966

Structure parameters

• Formula: C20 H20 N4 O4
• Calculated formula: C20 H20 N4 O4
• SMILES: O=N(=O)c1c(N/N=C\2[C@@]3([C@H](C[C@H](C2)c2ccccc2)C3)C)ccc(N(=O)=O)c1.O=N(=O)c1c(N/N=C\2[C@]3([C@@H](C[C@@H](C2)c2ccccc2)C3)C)ccc(N(=O)=O)c1
• Title of publication: Stereocontrol in the intramolecular Buchner reaction of diazoketones
• Authors of publication: Maguire, Anita R.; Buckley, N. Rachael; O’Leary, Patrick; Ferguson, George
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 1998
• Journal issue: 24
• Pages of publication: 4077
• a: 7.943 ± 0.005 Å
• b: 8 ± 0.003 Å
• c: 16.237 ± 0.003 Å
• α: 101.63 ± 0.02°
• β: 93.12 ± 0.03°
• γ: 112.79 ± 0.03°
• Cell volume: 921.6 ± 0.7 ų
• Cell temperature: 294 ± 1 K
• Ambient diffraction temperature: 294 ± 1 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: 0.1577
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for all reflections: 0.1376
• Weighted residual factors for significantly intense reflections: 0.1152
• Goodness-of-fit parameter for all reflections: 0.835
• Goodness-of-fit parameter for significantly intense reflections: 1.192
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MolybdenumKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No