Information card for entry 1513148

Structure parameters

• Formula: C18 H14 Cl N3 S
• Calculated formula: C18 H14 Cl N3 S
• SMILES: S(C1=C(C(c2ccccc2)(C(=N1)N)C)C#N)c1cccc(Cl)c1
• 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: 10.3005 ± 0.0011 Å
• b: 13.8761 ± 0.0015 Å
• c: 14.074 ± 0.003 Å
• α: 109.27 ± 0.005°
• β: 103.328 ± 0.005°
• γ: 106.93 ± 0.004°
• Cell volume: 1693.6 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0676
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1347
• Weighted residual factors for all reflections included in the refinement: 0.1594
• Goodness-of-fit parameter for all reflections included in the refinement: 0.898
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No