Information card for entry 1503499

Structure parameters

• Formula: C25 H21 N S
• Calculated formula: C25 H21 N S
• SMILES: S(c1nc(c2ccccc2)c(c(c2ccc(C)cc2)c1)c1ccccc1)C
• Title of publication: Pyridines from azabicyclo[3.2.0]hept-2-en-4-ones through a proposed azacyclopentadienone.
• Authors of publication: Hemming, Karl; Khan, Musharraf N.; Kondakal, Vishnu V. R.; Pitard, Arnaud; Qamar, M. Ilyas; Rice, Craig R.
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 1
• Pages of publication: 126 - 129
• a: 9.9429 ± 0.0012 Å
• b: 10.034 ± 0.0013 Å
• c: 19.916 ± 0.002 Å
• α: 90°
• β: 95.124 ± 0.003°
• γ: 90°
• Cell volume: 1979 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0799
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1013
• Weighted residual factors for all reflections included in the refinement: 0.1179
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No