Information card for entry 7132342

Structure parameters

• Formula: C18 H17 N3 O4
• Calculated formula: C18 H17 N3 O4
• SMILES: O1C(=O)N(c2n3c(nc2c2c(O)cccc2)cc(OC)cc3)CCC1
• 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: 11.7816 ± 0.0013 Å
• b: 7.472 ± 0.0007 Å
• c: 18.3634 ± 0.0018 Å
• α: 90°
• β: 99.553 ± 0.004°
• γ: 90°
• Cell volume: 1594.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.1188
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.1322
• Weighted residual factors for all reflections included in the refinement: 0.1684
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No