Information card for entry 4028136

Structure parameters

• Formula: C27 H27 N3 O3 S
• Calculated formula: C27 H27 N3 O3 S
• SMILES: c12ccccc1N(C)c1ccccc1N2c1ccccc1[NH2+]C.c1(ccc(cc1)C)S(=O)(=O)[O-]
• Title of publication: Apparent Alkyl Transfer and Phenazine Formation via an Aryne Intermediate
• Authors of publication: Andria M. Panagopoulos; Doug Steinman; Alexandra Goncharenko; Kyle Geary; Carlene Schleisman; Elizabeth Spaargaren; Matthias Zeller; Daniel P. Becker
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 3532 - 3540
• a: 12.9118 ± 0.0008 Å
• b: 10.1696 ± 0.0007 Å
• c: 17.7957 ± 0.0012 Å
• α: 90°
• β: 92.797 ± 0.001°
• γ: 90°
• Cell volume: 2333.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0527
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.0988
• Weighted residual factors for all reflections included in the refinement: 0.1069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No