Information card for entry 7132340

Structure parameters

• Formula: C16 H16 Cl N3 O
• Calculated formula: C16 H16 Cl N3 O
• SMILES: Clc1ccc(c2nc3n(c2NCCCO)cccc3)cc1
• Title of publication: C1 functionalization of imidazo heterocycles via carbon dioxide fixation
• Authors of publication: Neochoritis, Constantinos G.; Fragkiadakis , Michael; Anastasiou, Paraskevi-Kleio; Volyrakis, Ioannis; Pantousas, Apostolos; Stoumpos, Constantinos C.
• Journal of publication: Chemical Communications
• Year of publication: 2023
• a: 7.804 ± 0.003 Å
• b: 9.955 ± 0.004 Å
• c: 19.163 ± 0.007 Å
• α: 96.538 ± 0.013°
• β: 96.978 ± 0.011°
• γ: 90.269 ± 0.013°
• Cell volume: 1467.9 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.279
• Residual factor for significantly intense reflections: 0.1487
• Weighted residual factors for significantly intense reflections: 0.3815
• Weighted residual factors for all reflections included in the refinement: 0.4528
• Goodness-of-fit parameter for all reflections included in the refinement: 1.172
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No