Information card for entry 4026361

Structure parameters

• Formula: C14 H14 N2 O
• Calculated formula: C14 H14 N2 O
• SMILES: c1([nH]cc2nc3ccccc3c2c1)OCCC
• Title of publication: Development of a Two-Step Route to 3-PBC and βCCt, Two Agents Active against Alcohol Self-Administration in Rodent and Primate Models
• Authors of publication: Ojas A. Namjoshi; Angelica Gryboski; German O. Fonseca; Michael L. Van Linn; Zhi-jian Wang; Jeffrey R. Deschamps; James M. Cook
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 4721 - 4727
• a: 5.1335 ± 0.0014 Å
• b: 10.319 ± 0.003 Å
• c: 10.983 ± 0.003 Å
• α: 75.541 ± 0.009°
• β: 84.199 ± 0.01°
• γ: 88.679 ± 0.01°
• Cell volume: 560.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1124
• Residual factor for significantly intense reflections: 0.0924
• Weighted residual factors for significantly intense reflections: 0.2292
• Weighted residual factors for all reflections included in the refinement: 0.2469
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No