Information card for entry 1513150

Structure parameters

• Formula: C24 H19 N3 S
• Calculated formula: C24 H19 N3 S
• SMILES: S(c1ccccc1)C1=C(C(Cc2ccccc2)(C(=N1)N)c1ccccc1)C#N
• Title of publication: Exploitation of Dual Character of CN Moiety in the Synthesis of Uniquely Decorated 3H-Pyrroles: A Rare Observation.
• Authors of publication: Das, Paramita; Ray, Suman; Mukhopadhyay, Chhanda
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 22
• Pages of publication: 5622 - 5625
• a: 8.837 ± 0.0019 Å
• b: 15.942 ± 0.004 Å
• c: 14.955 ± 0.003 Å
• α: 90°
• β: 107.099 ± 0.003°
• γ: 90°
• Cell volume: 2013.7 ± 0.8 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: 0.0736
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1248
• Weighted residual factors for all reflections included in the refinement: 0.1474
• Goodness-of-fit parameter for all reflections included in the refinement: 0.894
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No