Information card for entry 7154689

Structure parameters

• Formula: C14 H14 N2 O
• Calculated formula: C14 H14 N2 O
• SMILES: n1cc2[nH]c3ccccc3c2cc1OC(C)C
• Title of publication: Synthesis of aza and carbocyclic β-carbolines for the treatment of alcohol abuse. Regiospecific solution to the problem of 3,6-disubstituted β- and aza-β-carboline specificity.
• Authors of publication: Phani Babu Tiruveedhula, V. V. N.; Methuku, Kashi Reddy; Deschamps, Jeffrey R.; Cook, James M.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 43
• Pages of publication: 10705 - 10715
• a: 9.1046 ± 0.0002 Å
• b: 10.2134 ± 0.0002 Å
• c: 19.7287 ± 0.0005 Å
• α: 90°
• β: 90.687 ± 0.001°
• γ: 90°
• Cell volume: 1834.42 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0421
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0841
• Weighted residual factors for all reflections included in the refinement: 0.0931
• Goodness-of-fit parameter for all reflections included in the refinement: 0.959
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No