Information card for entry 1513151

Structure parameters

• Formula: C18 H11 Cl N2 S
• Calculated formula: C18 H11 Cl N2 S
• SMILES: Clc1ccc(c2c(c(Sc3ccccc3)ncc2)C#N)cc1
• 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: 7.4883 ± 0.0002 Å
• b: 9.0691 ± 0.0003 Å
• c: 11.6776 ± 0.0004 Å
• α: 90.666 ± 0.001°
• β: 103.398 ± 0.001°
• γ: 100.053 ± 0.001°
• Cell volume: 758.5 ± 0.04 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: 0.0489
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1656
• Weighted residual factors for all reflections included in the refinement: 0.1723
• Goodness-of-fit parameter for all reflections included in the refinement: 1.446
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No