Information card for entry 7102983

Structure parameters

• Formula: C25 H21 N3 O2
• Calculated formula: C25 H21 N3 O2
• SMILES: c1(c(c(c(c(c1c1ccc(cc1)C)c1ccc(cc1)C)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: 7.7356 ± 0.0011 Å
• b: 10.7613 ± 0.0015 Å
• c: 14.462 ± 0.002 Å
• α: 68.201 ± 0.002°
• β: 82.24 ± 0.002°
• γ: 73.073 ± 0.002°
• Cell volume: 1068.9 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.053
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1257
• Weighted residual factors for all reflections included in the refinement: 0.1358
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No