Information card for entry 1506879

Structure parameters

• Formula: C8 H12 N2 O2
• Calculated formula: C8 H12 N2 O2
• SMILES: O=C1N[C@H]2C(=O)N[C@@H]1CCCC2
• Title of publication: Noncovalent self-assembly of bicyclo[4.2.2]diketopiperazines: influence of saturation in the bridging carbacyclic ring.
• Authors of publication: Du, Yanming; Creighton, Christopher J.; Tounge, Brett A.; Reitz, Allen B.
• Journal of publication: Organic letters
• Year of publication: 2004
• Journal volume: 6
• Journal issue: 3
• Pages of publication: 309 - 312
• a: 7.5275 ± 0.001 Å
• b: 9.8141 ± 0.0013 Å
• c: 11.7768 ± 0.0016 Å
• α: 90°
• β: 96.537 ± 0.002°
• γ: 90°
• Cell volume: 864.4 ± 0.2 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0692
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.1249
• Weighted residual factors for all reflections included in the refinement: 0.1315
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No