Information card for entry 4037099

Structure parameters

• Formula: C26 H17 Cl2 N
• Calculated formula: C26 H17 Cl2 N
• SMILES: Clc1cc(c2n(c3ccccc3)c3c(cccc3)c2c2cc(Cl)ccc2)ccc1
• Title of publication: Selective Synthesis of N-Unsubstituted and N-Arylindoles by the Reaction of Arynes with Azirines.
• Authors of publication: Thangaraj, Manikandan; Bhojgude, Sachin Suresh; Jain, Shailja; Gonnade, Rajesh G.; Biju, Akkattu T.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 18
• Pages of publication: 8604 - 8611
• a: 11.346 ± 0.003 Å
• b: 20.72 ± 0.006 Å
• c: 8.864 ± 0.003 Å
• α: 90°
• β: 100.993 ± 0.005°
• γ: 90°
• Cell volume: 2045.6 ± 1.1 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 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: 0.1038
• Residual factor for significantly intense reflections: 0.0662
• Weighted residual factors for significantly intense reflections: 0.1238
• Weighted residual factors for all reflections included in the refinement: 0.1386
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No