Information card for entry 2014490

Structure parameters

• Chemical name: 3-bromo-4-(4-chlorophenyl)-1,7,9-triphenyl-1,2,7,8-tetraazaspiro[4.4]nona- 2,8-dien-6-one
• Formula: C29 H20 Br Cl N4 O
• Calculated formula: C29 H20 Br Cl N4 O
• SMILES: BrC1=NN([C@]2(C(=O)N(N=C2c2ccccc2)c2ccccc2)[C@@H]1c1ccc(Cl)cc1)c1ccccc1.BrC1=NN([C@@]2(C(=O)N(N=C2c2ccccc2)c2ccccc2)[C@H]1c1ccc(Cl)cc1)c1ccccc1
• Title of publication: Four bromo-substituted pyrazoline and isoxazolinone spiro derivatives
• Authors of publication: Bruno, Giuseppe; Nicoló, Francesco; Rotondo, Archimede; Foti, Francesco; Risitano, Francesco; Grassi, Giovanni
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 12
• Pages of publication: o879 - o883
• a: 16.735 ± 0.001 Å
• b: 21.454 ± 0.002 Å
• c: 14.254 ± 0.001 Å
• α: 90°
• β: 100.498 ± 0.006°
• γ: 90°
• Cell volume: 5032 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1135
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.0803
• Weighted residual factors for all reflections included in the refinement: 0.1039
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No