Information card for entry 1513149

Structure parameters

• Formula: C18 H13 Cl2 N3 S
• Calculated formula: C18 H13 Cl2 N3 S
• SMILES: Clc1cc(SC2=C(C(c3ccc(Cl)cc3)(C(=N2)N)C)C#N)ccc1
• 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: 10.441 ± 0.002 Å
• b: 12.297 ± 0.003 Å
• c: 14.244 ± 0.003 Å
• α: 90°
• β: 92.363 ± 0.003°
• γ: 90°
• Cell volume: 1827.3 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.105
• Residual factor for significantly intense reflections: 0.0658
• Weighted residual factors for significantly intense reflections: 0.18
• Weighted residual factors for all reflections included in the refinement: 0.2093
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No