Information card for entry 4516097

Structure parameters

• Formula: C48 H37 I N2 O2
• Calculated formula: C48 H37 I N2 O2
• SMILES: Ic1c(c2ccccc2)c2c(n(c3c2cc(OC)cc3)Cc2ccccc2)c(c1c1ccccc1)c1c2c(n(c1)Cc1ccccc1)ccc(OC)c2
• Title of publication: Iodo-Cycloisomerization of Aryl(indol-3-yl)methane-Tethered Propargyl Alcohols to 3-Iodocarbazoles via Selective 1,2-Alkyl Migration.
• Authors of publication: Yaragorla, Srinivasarao; Bag, Debojyoti; Dada, Ravikrishna; Jose, K. V. Jovan
• Journal of publication: ACS omega
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 11
• Pages of publication: 15024 - 15034
• a: 11.5071 ± 0.0018 Å
• b: 38.741 ± 0.005 Å
• c: 9.4077 ± 0.0014 Å
• α: 90°
• β: 113.662 ± 0.006°
• γ: 90°
• Cell volume: 3841.3 ± 1 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 2 K
• Number of distinct elements: 5
• 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: 0.0556
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.0914
• Weighted residual factors for all reflections included in the refinement: 0.0976
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No