Information card for entry 4026360

Structure parameters

• Formula: C14 H0 N2 O
• Calculated formula: C14 H14 N2 O
• SMILES: c1(ccc2[nH]c3ccccc3c2n1)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: 14.2022 ± 0.0011 Å
• b: 14.2864 ± 0.0009 Å
• c: 11.7464 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2383.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0846
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1103
• Weighted residual factors for all reflections included in the refinement: 0.1255
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No