Information card for entry 7115555

Structure parameters

• Formula: C16 H18 N2 O3
• Calculated formula: C16 H18 N2 O3
• SMILES: O=C1N(c2ccc(OC)cc2)CCC1(CCC#N)C(=O)C
• Title of publication: DABCO-catalyzed ring opening of activated cyclopropanes and recyclization leading to gamma-lactams with an all-carbon quaternary center
• Authors of publication: Shaoxia Lin; Ling Li; Fushun Liang; Qun Liu
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 10491
• a: 6.2955 ± 0.0013 Å
• b: 9.3559 ± 0.0019 Å
• c: 12.975 ± 0.003 Å
• α: 80.69 ± 0.03°
• β: 89.5 ± 0.03°
• γ: 75.05 ± 0.03°
• Cell volume: 728.2 ± 0.3 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: 0.0898
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1086
• Weighted residual factors for all reflections included in the refinement: 0.1344
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No