Information card for entry 7102984

Structure parameters

• Formula: C23 H15 Cl2 N3 O2
• Calculated formula: C23 H15 Cl2 N3 O2
• SMILES: Clc1ccc(c2c(c(c(c(c2c2ccc(Cl)cc2)C(=O)OCC)C#N)N)C#N)cc1
• Title of publication: One-step synthesis of polysubstituted benzene derivatives by multi-component cyclization of alpha-bromoacetate, malononitrile and aromatic aldehydes.
• Authors of publication: Yan, Chao Guo; Song, Xiao Kai; Wang, Qi Fang; Sun, Jing; Siemeling, Ulrich; Bruhn, Clemens
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2008
• Journal issue: 12
• Pages of publication: 1440 - 1442
• a: 7.6007 ± 0.0009 Å
• b: 10.6932 ± 0.0013 Å
• c: 14.3335 ± 0.0017 Å
• α: 68.723 ± 0.001°
• β: 85.519 ± 0.001°
• γ: 74.003 ± 0.001°
• Cell volume: 1043.2 ± 0.2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0468
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.1131
• Weighted residual factors for all reflections included in the refinement: 0.1211
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No