Information card for entry 7102982

Structure parameters

• Formula: C23 H17 N3 O2
• Calculated formula: C23 H17 N3 O2
• SMILES: c1(c(c(c(c(c1c1ccccc1)c1ccccc1)C#N)N)C#N)C(=O)OCC
• 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: 10.2906 ± 0.0016 Å
• b: 9.6726 ± 0.0015 Å
• c: 38.429 ± 0.006 Å
• α: 90°
• β: 92.455 ± 0.002°
• γ: 90°
• Cell volume: 3821.6 ± 1 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• 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: 0.1299
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1022
• Weighted residual factors for all reflections included in the refinement: 0.1307
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No