Information card for entry 7119728

Structure parameters

• Formula: C33 H31 N3 O
• Calculated formula: C33 H31 N3 O
• SMILES: N1(C(=O)c2c(C1c1ccc(cc1)C(C)(C)C)c1c(cc2)cccc1)c1n(nc(c1)C)c1ccc(cc1)C
• Title of publication: Metal-free benzannulation of 1,7-diynes towards unexpected 1-aroyl-2-naphthaldehydes and their application in fused aza-heterocyclic synthesis.
• Authors of publication: Wang, Ai-Fang; Zhou, Peng; Zhu, Yi-Long; Hao, Wen-Juan; Li, Guigen; Tu, Shu-Jiang; Jiang, Bo
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 23
• Pages of publication: 3369 - 3372
• a: 10.3789 ± 0.0009 Å
• b: 11.1013 ± 0.0009 Å
• c: 14.0006 ± 0.0012 Å
• α: 95.621 ± 0.001°
• β: 103.538 ± 0.002°
• γ: 117.117 ± 0.003°
• Cell volume: 1356.3 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1102
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.0908
• Weighted residual factors for all reflections included in the refinement: 0.1007
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No