Information card for entry 7159784

Structure parameters

• Formula: C12 H9 N3 O2
• Calculated formula: C12 H9 N3 O2
• SMILES: O1C(=C(C#N)C2(c3ccccc3NC2=O)C1)N
• Title of publication: Base controlled rongalite-mediated reductive aldol/cyclization and dimerization of isatylidene malononitriles/cyanoacetates
• Authors of publication: Chaudhari, Suryakant S.; Nichinde, Chandrakant B.; Patil, Baliram R.; Girase, Amardipsing S.; Rama Krishna, Gamidi; Kinage, Anil K.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2024
• Journal volume: 22
• Journal issue: 8
• Pages of publication: 1727 - 1732
• a: 7.0783 ± 0.0007 Å
• b: 7.7116 ± 0.0007 Å
• c: 10.234 ± 0.001 Å
• α: 84.195 ± 0.004°
• β: 86.746 ± 0.004°
• γ: 82.03 ± 0.003°
• Cell volume: 549.87 ± 0.09 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• 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: 0.0463
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0926
• Weighted residual factors for all reflections included in the refinement: 0.0959
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No