Information card for entry 1503025

Structure parameters

• Formula: C26 H20 N2
• Calculated formula: C26 H20 N2
• SMILES: N1=C(CN2C1(Cc1ccc3ccccc3c21)c1ccccc1)c1ccccc1
• Title of publication: Exploiting the chemistry of strained rings: synthesis of indoles via domino reaction of aryl iodides with 2H-azirines.
• Authors of publication: Candito, David A.; Lautens, Mark
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 15
• Pages of publication: 3312 - 3315
• a: 18.6734 ± 0.0005 Å
• b: 8.9202 ± 0.0007 Å
• c: 11.2248 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1869.72 ± 0.18 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0966
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1
• Weighted residual factors for all reflections included in the refinement: 0.1204
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No