Information card for entry 4505429

Structure parameters

• Common name: cββ.DMF
• Chemical name: 5H,11H-Dibenzo[b,f][1,5]diazocine-6,12-dione, N,N'-dimethylformamide solvate
• Formula: C17 H17 N3 O3
• Calculated formula: C17 H17 N3 O3
• SMILES: N1c2c(C(=O)Nc3c(C1=O)cccc3)cccc2.N(C=O)(C)C
• Title of publication: Exploring Hydrogen-Bonded Structures: Synthesis and X-ray Crystallographic Screening of a Cisoid Cyclic Dipeptide Mini-Library
• Authors of publication: Gordon-Wylie, Scott W.; Teplin, Eleanor; Morris, James C.; Trombley, Margaret I.; McCarthy, Sean M.; Cleaver, William M.; Clark, George R.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2004
• Journal volume: 4
• Journal issue: 4
• Pages of publication: 789
• a: 8.5431 ± 0.0014 Å
• b: 8.908 ± 0.002 Å
• c: 12.0833 ± 0.0018 Å
• α: 73.705 ± 0.017°
• β: 89.232 ± 0.013°
• γ: 67.14 ± 0.02°
• Cell volume: 808.5 ± 0.3 ų
• Cell temperature: 571 ± 2 K
• Ambient diffraction temperature: 571 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0712
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.1522
• Weighted residual factors for all reflections included in the refinement: 0.1732
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No