Information card for entry 7159235

Structure parameters

• Formula: C16 H11 N5 O
• Calculated formula: C16 H11 N5 O
• SMILES: O=C1NC(=C(C#N)C#N)C(=C1C#N)c1ccc(N(C)C)cc1
• Title of publication: A study of [2 + 2] cycloaddition-retroelectrocyclization in water: observation of substrate-driven transient-nanoreactor-induced new reactivity.
• Authors of publication: Neethu, K. M.; Nag, Kritika; Dar, Arif Hassan; Bajaj, Ashima; Gopal, S. Arya; Gowri, Vijayendran; Nagpure, Mithilesh; Sartaliya, Shaifali; Sharma, Raina; Solanki, Arun Kumar; Ehesan Ali, Md; Muthukrishnan, Azhagumuthu; Jayamurugan, Govindasamy
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 14
• Pages of publication: 2922 - 2929
• a: 19.6578 ± 0.001 Å
• b: 7.7477 ± 0.0003 Å
• c: 20.2282 ± 0.0009 Å
• α: 90°
• β: 108.834 ± 0.006°
• γ: 90°
• Cell volume: 2915.9 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0648
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1208
• Weighted residual factors for all reflections included in the refinement: 0.1321
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No