Information card for entry 7061401

Structure parameters

• Formula: C12 H9 N3 O
• Calculated formula: C12 H9 N3 O
• SMILES: O1C(NCC1)=C1C=CC(=C(C#N)C#N)C=C1
• 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: 6.3852 ± 0.0003 Å
• b: 7.1557 ± 0.0006 Å
• c: 11.6848 ± 0.0003 Å
• α: 93.971 ± 0.005°
• β: 93.665 ± 0.003°
• γ: 111.132 ± 0.006°
• Cell volume: 494.52 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Ambient diffracton pressure: 101.3 kPa
• 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: 0.0565
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.145
• Weighted residual factors for all reflections included in the refinement: 0.1463
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No