Information card for entry 2243541

Structure parameters

• Chemical name: (16<i>Z</i>,19<i>E</i>)-18-Oxo-<i>N</i>-(pyridin-2-yl)-6,7,9,10-tetrahydro-18<i>H</i>-dibenzo[<i>h</i>,<i>o</i>][1,4,7]trioxacyclohexadecine-17-carboxamide
• Formula: C27 H24 N2 O5
• Calculated formula: C27 H24 N2 O5
• SMILES: N(C(=O)/C1=C\c2c(OCCOCCOc3ccccc3/C=C/C1=O)cccc2)c1ncccc1
• Title of publication: Synthesis by deamination reaction and crystal structure at 120K of (16<i>Z</i>,19<i>E</i>)-18-oxo-<i>N</i>-(pyridin-2-yl)-6,7,9,10-tetrahydro-18<i>H</i>-dibenzo[<i>h</i>,<i>o</i>][1,4,7]trioxacyclohexadecine-17-carboxamide
• Authors of publication: Wodajo, Ayalew T.; Tran, Thi Thanh Van; Truong, Hong Hieu; Tskhovrebov, Alexander G.; Le, The Duan; Khrustalev, Victor N.; Le, Tuan Anh
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 9
• Pages of publication: 1454 - 1457
• a: 17.021 ± 0.006 Å
• b: 16.519 ± 0.005 Å
• c: 8.079 ± 0.003 Å
• α: 90°
• β: 97.552 ± 0.008°
• γ: 90°
• Cell volume: 2251.9 ± 1.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• 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: 0.1351
• Residual factor for significantly intense reflections: 0.06
• Weighted residual factors for significantly intense reflections: 0.1326
• Weighted residual factors for all reflections included in the refinement: 0.1689
• Goodness-of-fit parameter for all reflections included in the refinement: 0.966
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes