Information card for entry 2004281

Structure parameters

• Chemical name: (E)-3-[(Methoxycarbonyl)methylene]-1,6-dimethyl-2,6-diazabicyclo [2.2.0]hexan-5-one
• Formula: C9 H12 N2 O3
• Calculated formula: C9 H12 N2 O3
• SMILES: O=C1N([C@@]2(NC(=C\C(=O)OC)\[C@H]12)C)C.O=C1N([C@]2(NC(=C\C(=O)OC)\[C@@H]12)C)C
• Title of publication: (<i>E</i>)- and (<i>Z</i>)-Enamine Dewar Pyrimidinones
• Authors of publication: Kakuda, H.; Takahashi, Y.; Hirokami, S.-i.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 12
• Pages of publication: 2647 - 2650
• a: 5.558 ± 0.001 Å
• b: 5.7557 ± 0.0008 Å
• c: 15.656 ± 0.002 Å
• α: 90°
• β: 92.61 ± 0.01°
• γ: 90°
• Cell volume: 500.32 ± 0.13 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.049
• Goodness-of-fit parameter for significantly intense reflections: 1.2
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No