Information card for entry 7104606

Structure parameters

• Formula: C33 H33 N3 O6
• Calculated formula: C33 H33 N3 O6
• SMILES: c12ccccc1C(=O)N(C2=O)c1ccc(cc1)CC1=C(CCc2ccccc2)C(C)N(C(=O)OCC)N1C(=O)OCC
• Title of publication: Efficient synthesis of 2,3-dihydro-1H-pyrazoles via a highly selective Pd(0)-catalyzed coupling-cyclization reaction of terminal 2-substituted 2,3-allenyl hydrazines with aryl iodides.
• Authors of publication: Cheng, Xin; Ma, Shengming
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2009
• Journal volume: 34
• Journal issue: 28
• Pages of publication: 4263 - 4265
• a: 14.1841 ± 0.0004 Å
• b: 25.4026 ± 0.0007 Å
• c: 8.5968 ± 0.0002 Å
• α: 90°
• β: 107.604 ± 0.001°
• γ: 90°
• Cell volume: 2952.48 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0566
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.1059
• Weighted residual factors for all reflections included in the refinement: 0.1199
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No