Information card for entry 4031135

Structure parameters

• Formula: C12 H9 Cl N2
• Calculated formula: C12 H9 Cl N2
• SMILES: Clc1cc2nc(c3n(c2cc1)ccc3)C
• Title of publication: Iron-Catalyzed Intramolecular C(sp(2))-N Cyclization of 1-(N-Arylpyrrol-2-yl)ethanone O-Acetyl Oximes toward Pyrrolo[1,2-a]quinoxaline Derivatives.
• Authors of publication: Zhang, Zhiguo; Li, Junlong; Zhang, Guisheng; Ma, Nana; Liu, Qingfeng; Liu, Tongxin
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 13
• Pages of publication: 6875 - 6884
• a: 4.0706 ± 0.0004 Å
• b: 18.1822 ± 0.0013 Å
• c: 13.7386 ± 0.0008 Å
• α: 90°
• β: 94.167 ± 0.006°
• γ: 90°
• Cell volume: 1014.14 ± 0.14 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291.15 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0688
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.1462
• Weighted residual factors for all reflections included in the refinement: 0.1641
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No