Information card for entry 2234896

Structure parameters

• Chemical name: 2,17-Dichloro-8,9,10,11-tetrahydro-19<i>H</i>- dibenzo[<i>k</i>,<i>n</i>][1,10,4,7]dioxadiazacyclopentadecine- 7,12(6<i>H</i>,13<i>H</i>)-dione
• Formula: C19 H18 Cl2 N2 O4
• Calculated formula: C19 H18 Cl2 N2 O4
• SMILES: Clc1ccc2OCC(=O)NCCNC(=O)COc3c(Cc2c1)cc(Cl)cc3
• Title of publication: 2,17-Dichloro-8,9,10,11-tetrahydro-19<i>H</i>-dibenzo[<i>k</i>,<i>n</i>][1,10,4,7]dioxadiazacyclopentadecine-7,12(6<i>H</i>,13<i>H</i>)-dione
• Authors of publication: Pojarová, Michaela; Dušek, Michal; Sedláková, Zdeňka; Makrlík, Emanuel
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1698 - o1699
• a: 12.0877 ± 0.0003 Å
• b: 8.73462 ± 0.00015 Å
• c: 17.3712 ± 0.0004 Å
• α: 90°
• β: 93.588 ± 0.002°
• γ: 90°
• Cell volume: 1830.48 ± 0.07 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• 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: 0.0295
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.0734
• Weighted residual factors for all reflections included in the refinement: 0.0737
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No