Information card for entry 7150800

Structure parameters

• Formula: C23 H25 N3 O3
• Calculated formula: C23 H25 N3 O3
• SMILES: c1(C([O-])=CC(=O)OCC)n(C(C)(C)C)nc(c2ccccc2)[n+]1c1ccccc1
• Title of publication: Reaction of 1-tert-butyl-3,4-diphenyl-1,2,4-triazol-5-ylidenes with a malonic ester
• Authors of publication: Korotkikh, Nikolai I.; Cowley, Alan H.; Moore, Jennifer A.; Glinyanaya, Nataliya V.; Panov, Ilia S.; Rayenko, Gennady F.; Pekhtereva, Tatyana M.; Shvaika, Oles P.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2008
• Journal volume: 6
• Journal issue: 1
• Pages of publication: 195 - 199
• a: 11.961 ± 0.005 Å
• b: 19.647 ± 0.005 Å
• c: 9.048 ± 0.005 Å
• α: 90°
• β: 94.251 ± 0.005°
• γ: 90°
• Cell volume: 2120.4 ± 1.6 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.2404
• Residual factor for significantly intense reflections: 0.0646
• Weighted residual factors for significantly intense reflections: 0.1139
• Weighted residual factors for all reflections included in the refinement: 0.1718
• Goodness-of-fit parameter for all reflections included in the refinement: 0.967
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No