Information card for entry 7152101

Structure parameters

• Formula: C16 H11 Cl2 N O3
• Calculated formula: C16 H11 Cl2 N O3
• SMILES: c1(c(c(c2C(CCn12)C(=O)c1ccc(cc1)Cl)C=O)Cl)C=O
• Title of publication: Photoinduced chlorine atom-transfer cyclization/photohydrolysis of 3-acyl-2-chloro-N-(ω-phenylalkynyl)pyrroles: a one-pot synthesis of benzoyl-substituted fused pyrroles.
• Authors of publication: Lu, Shen-Ci; Wang, Wei-Xia; Gao, Pan-Liang; Zhang, Wei; Tu, Zhi-Feng
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 2
• Pages of publication: 232 - 235
• a: 6.393 ± 0.013 Å
• b: 9.37 ± 0.02 Å
• c: 26.44 ± 0.06 Å
• α: 90°
• β: 92.38 ± 0.02°
• γ: 90°
• Cell volume: 1582 ± 6 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: 0.3128
• Residual factor for significantly intense reflections: 0.1024
• Weighted residual factors for significantly intense reflections: 0.1659
• Weighted residual factors for all reflections included in the refinement: 0.2454
• Goodness-of-fit parameter for all reflections included in the refinement: 0.958
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No