Information card for entry 1571148

Structure parameters

• Formula: C14 H17 Cl N2 S
• Calculated formula: C14 H17 Cl N2 S
• SMILES: ClCCN1CSCn2c3ccccc3c(c2C1)C
• Title of publication: A multicomponent reaction for modular assembly of indole-fused heterocycles
• Authors of publication: Li, Jiaming; Ni, Hao; Zhang, Weiwei; Lai, Zhencheng; Jin, Huimin; Zeng, Linwei; Cui, Sunliang
• Journal of publication: Chemical Science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 14
• Pages of publication: 5211 - 5217
• a: 5.0074 ± 0.0004 Å
• b: 9.0205 ± 0.0007 Å
• c: 15.1568 ± 0.0013 Å
• α: 80.365 ± 0.003°
• β: 89.851 ± 0.003°
• γ: 84.042 ± 0.003°
• Cell volume: 671.24 ± 0.09 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 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: 0.0539
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.125
• Weighted residual factors for all reflections included in the refinement: 0.1273
• Goodness-of-fit parameter for all reflections included in the refinement: 1.14
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No