Information card for entry 7128382

Structure parameters

• Formula: C39 H30 N2 O
• Calculated formula: C39 H30 N2 O
• SMILES: C12(C(=C(C(=C1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)C(=C)N(N(C2=O)c1ccccc1)C
• Title of publication: Pd(II)-Catalyzed alkyne annulation through allylic isomerization: synthesis of spiro-cyclopentadiene pyrazolones.
• Authors of publication: Changmai, Sumi; Sultana, Sabera; Sarma, Bipul; Gogoi, Sanjib
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 49
• Pages of publication: 6027 - 6030
• a: 10.9996 ± 0.0006 Å
• b: 12.127 ± 0.0006 Å
• c: 23.4345 ± 0.0012 Å
• α: 76.694 ± 0.003°
• β: 86.042 ± 0.003°
• γ: 85.353 ± 0.003°
• Cell volume: 3028 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1479
• Residual factor for significantly intense reflections: 0.0606
• Weighted residual factors for significantly intense reflections: 0.1449
• Weighted residual factors for all reflections included in the refinement: 0.192
• Goodness-of-fit parameter for all reflections included in the refinement: 0.937
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No