Information card for entry 7228882

Structure parameters

• Formula: C46 H40 N2 O3
• Calculated formula: C46 H40 N2 O3
• SMILES: O=C1N2N(C3=C([C@H]([C@@H]([C@@H](c4ccc(cc4)C)C3)C(=O)/C=C/c3ccc(cc3)C)c3ccc(cc3)C)[C@H]2c2ccc(cc2)C)C(=O)c2c1cccc2.O=C1N2N(C3=C([C@@H]([C@H]([C@H](c4ccc(cc4)C)C3)C(=O)/C=C/c3ccc(cc3)C)c3ccc(cc3)C)[C@@H]2c2ccc(cc2)C)C(=O)c2c1cccc2
• Title of publication: Synthesis of tetrasubstituted 1H-indazolo[1,2-b]phthalazinedione derivatives bearing three-dimensional turbine-type structures via domino reaction of phthalhydrazide and vinylketones
• Authors of publication: Xu, Ya-Lun; Fu, Ji-Ya; Liu, Chun-Hui; Ding, Tao
• Journal of publication: RSC Adv.
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 61
• Pages of publication: 38733
• a: 24.2686 ± 0.0005 Å
• b: 10.8127 ± 0.0002 Å
• c: 29.2829 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7684.1 ± 0.3 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0692
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1369
• Weighted residual factors for all reflections included in the refinement: 0.1515
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No