Information card for entry 7102986

Structure parameters

• Formula: C14 H11 Cl N2 O2
• Calculated formula: C14 H11 Cl N2 O2
• SMILES: c1(ccc(cc1)[C@@H]1[C@H](C1(C#N)C#N)C(=O)OCC)Cl.c1(ccc(cc1)[C@H]1[C@@H](C1(C#N)C#N)C(=O)OCC)Cl
• 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: 8.1061 ± 0.0013 Å
• b: 11.0894 ± 0.0018 Å
• c: 15.395 ± 0.003 Å
• α: 90°
• β: 86.357 ± 0.002°
• γ: 90°
• Cell volume: 1381.1 ± 0.4 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0492
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1206
• Weighted residual factors for all reflections included in the refinement: 0.1306
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No