Information card for entry 1501915

Structure parameters

• Formula: C32 H23 N
• Calculated formula: C32 H23 N
• SMILES: n1c(c2cc3c(cc2c(c1c1ccc(cc1)C)c1ccccc1)cccc3)c1ccccc1
• Title of publication: Synthesis of 2-azaanthracenes via a sequential Sonogashira coupling/alkynyl imine-allenyl imine isomerization/aza-Diels-Alder/elimination-aromatization reaction.
• Authors of publication: Cao, Jian; Yang, Xiongfa; Hua, Xilin; Deng, Yuan; Lai, Guoqiao
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 3
• Pages of publication: 478 - 481
• a: 17.827 ± 0.004 Å
• b: 11.746 ± 0.002 Å
• c: 11.045 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2312.8 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0508
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.1008
• Weighted residual factors for all reflections included in the refinement: 0.117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No