Information card for entry 4035836

Structure parameters

• Formula: C22 H20 N2
• Calculated formula: C22 H20 N2
• SMILES: c1(ccccc1)c1cc2n(C)c3c(c2c2NCCCc12)cccc3
• Title of publication: Transition-Metal-Free Access to Pyridocarbazoles from 2-Alkynylindole-3-carbaldehydes via Azomethine Ylide.
• Authors of publication: Verma, Shalini; Mishra, Pawan K.; Kumar, Manoj; Sur, Souvik; Verma, Akhilesh K.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 12
• Pages of publication: 6650 - 6663
• a: 13.7079 ± 0.0006 Å
• b: 5.7149 ± 0.0002 Å
• c: 21.2609 ± 0.0009 Å
• α: 90°
• β: 102.121 ± 0.003°
• γ: 90°
• Cell volume: 1628.43 ± 0.12 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• 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: 0.0611
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1298
• Weighted residual factors for all reflections included in the refinement: 0.1388
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No