Information card for entry 7061402

Structure parameters

• Formula: C15 H16 Cl2 N4 O
• Calculated formula: C15 H16 Cl2 N4 O
• SMILES: ClC(=C(C#N)\c1ccc(cc1)C(=O)NCCCl)\N=C\N(C)C
• Title of publication: Unprecedented transformation from cyclized zwitterionic oxazolidine derivatives to corresponding non-zwitterionic aromatic amides via Vilsmeier reagent in a one-pot reaction: optical property and crystallography
• Authors of publication: SD, Anwarhussaini; Mohitkar, Anuradha; Jayanty, Subbalakshmi
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 17
• Pages of publication: 8069 - 8078
• a: 12.595 ± 0.0007 Å
• b: 16.6928 ± 0.0008 Å
• c: 7.6628 ± 0.0005 Å
• α: 90°
• β: 99.088 ± 0.005°
• γ: 90°
• Cell volume: 1590.85 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0717
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.146
• Weighted residual factors for all reflections included in the refinement: 0.1547
• Goodness-of-fit parameter for all reflections included in the refinement: 1.155
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No