Information card for entry 7160115

Structure parameters

• Formula: C18 H18 Cl N O
• Calculated formula: C18 H18 Cl N O
• Title of publication: Catalyst-free reactions of anilines with β-chloroenones: synthesis of α-chloroenaminones and 1,4-benzodiazepines.
• Authors of publication: Suresh, Sundaram; Palla, Sowndarya; Chung, Dai-Ru; Chien, Hung-Sheng; Du, Bo-Xun; Shinde, Jivan; Kavala, Veerababurao; Yao, Ching-Fa
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2024
• a: 9.9614 ± 0.0006 Å
• b: 15.4727 ± 0.0009 Å
• c: 11.3672 ± 0.0007 Å
• α: 90°
• β: 109.434 ± 0.002°
• γ: 90°
• Cell volume: 1652.2 ± 0.17 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0746
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1394
• Weighted residual factors for all reflections included in the refinement: 0.1516
• Goodness-of-fit parameter for all reflections included in the refinement: 1.149
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No