Information card for entry 1513147

Structure parameters

• Formula: C18 H15 N3 S
• Calculated formula: C18 H15 N3 S
• SMILES: S(c1ccccc1)C1=C(C(c2ccccc2)(C)C(=N1)N)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: 7.3509 ± 0.0002 Å
• b: 13.236 ± 0.0004 Å
• c: 17.3774 ± 0.0005 Å
• α: 90°
• β: 96.212 ± 0.001°
• γ: 90°
• Cell volume: 1680.83 ± 0.08 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: 0.1286
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.1788
• Weighted residual factors for all reflections included in the refinement: 0.2477
• Goodness-of-fit parameter for all reflections included in the refinement: 0.806
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No