Information card for entry 7112573

Structure parameters

• Formula: C22 H19 I N2 O2
• Calculated formula: C21 H16 I N3 O2
• SMILES: Ic1c(C2=CCCCC2)oc(=O)c2c1nn1c(c3ccccc3)ccnc21
• Title of publication: (Pd/C-mediated)coupling‒iodocyclization‒coupling strategy in discovery of novel PDE4 inhibitors: a new synthesis of pyrazolopyrimidines
• Authors of publication: Mahesh Kumar, P.; Siva Kumar, K.; Meda, Chandana L. T.; Rajeshwar Reddy, G.; Mohakhud, Pradeep K.; Mukkanti, K.; Rama Krishna, G.; Malla Reddy, C.; Rambabu, D.; Shiva Kumar, K.; Krishna Priya, K.; Chennubhotla, Keerthana Sarma; Banote, Rakesh Kumar; Kulkarni, Pushkar; Parsa, Kishore V. L.; Pal, Manojit
• Journal of publication: MedChemComm
• Year of publication: 2012
• Journal volume: 3
• Journal issue: 6
• Pages of publication: 667
• a: 7.3912 ± 0.0004 Å
• b: 12.3586 ± 0.0006 Å
• c: 20.4375 ± 0.001 Å
• α: 90°
• β: 94.331 ± 0.002°
• γ: 90°
• Cell volume: 1861.53 ± 0.16 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: 0.0301
• Residual factor for significantly intense reflections: 0.0242
• Weighted residual factors for significantly intense reflections: 0.0906
• Weighted residual factors for all reflections included in the refinement: 0.1041
• Goodness-of-fit parameter for all reflections included in the refinement: 0.834
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No