Information card for entry 2242219

Structure parameters

• Chemical name: 3,3'-(Ethane-1,2-diyl)bis(6-iodo-3,4-dihydro-2<i>H</i>-1,3-benzoxazine)
• Formula: C18 H18 I2 N2 O2
• Calculated formula: C18 H18 I2 N2 O2
• SMILES: Ic1cc2c(OCN(CCN3COc4c(C3)cc(I)cc4)C2)cc1
• Title of publication: C—I···N short contacts as tools for the construction of the crystal packing in the crystal structure of 3,3'-(ethane-1,2-diyl)bis(6-iodo-3,4-dihydro-2<i>H</i>-1,3-benzoxazine)
• Authors of publication: Rivera, Augusto; Rojas, Jicli José; Ríos-Motta, Jaime; Bolte, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 5
• Pages of publication: 664 - 666
• a: 20.42 ± 0.0009 Å
• b: 5.9477 ± 0.0002 Å
• c: 17.8414 ± 0.0008 Å
• α: 90°
• β: 123.607 ± 0.003°
• γ: 90°
• Cell volume: 1804.69 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0312
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0747
• Weighted residual factors for all reflections included in the refinement: 0.0755
• Goodness-of-fit parameter for all reflections included in the refinement: 1.222
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes