Information card for entry 4505428

Structure parameters

• Common name: cαβ
• Chemical name: 3,3-Dimethyl-3,4-dihydro-1H-benzo[e][1,4]diazepine-2,5-dione
• Formula: C11 H12 N2 O2
• Calculated formula: C11 H12 N2 O2
• SMILES: O=C1Nc2c(cccc2)C(=O)NC1(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: 5.921 ± 0.002 Å
• b: 8.057 ± 0.003 Å
• c: 11.136 ± 0.004 Å
• α: 70.92 ± 0.03°
• β: 87.63 ± 0.03°
• γ: 83.82 ± 0.03°
• Cell volume: 499.1 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0512
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1508
• Weighted residual factors for all reflections included in the refinement: 0.159
• Goodness-of-fit parameter for all reflections included in the refinement: 0.79
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No