Information card for entry 4026455

Structure parameters

• Formula: C19 H3.5 Br N
• Calculated formula: C19 H14 Br N
• SMILES: Brc1c2c3c(c4c1cccc4)c1ccccc1n3CCC2
• Title of publication: Photoinduced Cyclization of 3-Acyl-2-halo-1-[(ω-phenylethynyl)alkyl]indoles to Azaheterocyclo[1,2,3-lm]-Fused Benzo[c]carbazoles
• Authors of publication: Shenci Lu; Ren Wang; Yi Yang; Yang Li; Zongjun Shi; Wei Zhang; Zhifeng Tu
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 5661 - 5669
• a: 9.216 ± 0.004 Å
• b: 12.671 ± 0.005 Å
• c: 12.559 ± 0.005 Å
• α: 90°
• β: 103.675 ± 0.008°
• γ: 90°
• Cell volume: 1425 ± 1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0699
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0907
• Weighted residual factors for all reflections included in the refinement: 0.1043
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No