Information card for entry 7219733

Structure parameters

• Common name: Hamada_K3_ppt3_22_06_14
• Formula: C50 H40 Cl2 N4 O2
• Calculated formula: C50 H40 Cl2 N4 O2
• SMILES: c1cc(ccc1[C@H]1[C@@]2(CCCc3ccccc3C2=O)N(N=C1C1[C@@H](c2ccc(cc2)Cl)[C@@]2(CCCc3ccccc3C2=O)N(N=1)c1ccccc1)c1ccccc1)Cl.c1cc(ccc1[C@@H]1[C@]2(CCCc3ccccc3C2=O)N(N=C1C1[C@H](c2ccc(cc2)Cl)[C@]2(CCCc3ccccc3C2=O)N(N=1)c1ccccc1)c1ccccc1)Cl
• Title of publication: Ultrasound-Assisted Regio- and Stereoselective Synthesis of Bis-[1`,4`-diaryl-1-oxo-spiro-benzosuberane-2,5`-pyrazoline] Derivatives via 1,3-Dipolar Cycloaddition
• Authors of publication: Behbehani, Haider; Ibrahim, Hamada Mohamed; Dawood, KM
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 22.2297 ± 0.0008 Å
• b: 11.6884 ± 0.0005 Å
• c: 15.5606 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4043.1 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 54
• Hermann-Mauguin space group symbol: P c c a
• Hall space group symbol: -P 2a 2ac
• Residual factor for all reflections: 0.0719
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1273
• Weighted residual factors for all reflections included in the refinement: 0.1463
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.54178 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No