Information card for entry 7157795

Structure parameters

• Formula: C18 H18 N4 O4
• Calculated formula: C18 H18 N4 O4
• Title of publication: Expansion of diazepine heterocyclic chemical space <i>via</i> sequential Knoevenagel condensation-intramolecular aza-Wittig reaction: 2-acyl-4-aryl-5<i>H</i>-pyrrolo[1,2-<i>d</i>][1,4]diazepines.
• Authors of publication: Dagar, Anuradha; Kim, Ikyon
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 48
• Pages of publication: 9836 - 9851
• a: 11.1364 ± 0.0014 Å
• b: 19.9122 ± 0.0018 Å
• c: 8.5927 ± 0.0011 Å
• α: 90°
• β: 107.324 ± 0.013°
• γ: 90°
• Cell volume: 1819 ± 0.4 ų
• Cell temperature: 293.5 ± 0.4 K
• Ambient diffraction temperature: 293.5 ± 0.4 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: 0.1698
• Residual factor for significantly intense reflections: 0.0793
• Weighted residual factors for significantly intense reflections: 0.1673
• Weighted residual factors for all reflections included in the refinement: 0.2083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No