Information card for entry 7159785

Structure parameters

• Formula: C14 H14 N2 O4
• Calculated formula: C14 H14 N2 O4
• SMILES: O(C(=O)C1=C(N)OCC21C(=O)Nc1c2cccc1)CC
• 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: 7.879 ± 0.0003 Å
• b: 12.9879 ± 0.0004 Å
• c: 25.3279 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2591.85 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.047
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0979
• Weighted residual factors for all reflections included in the refinement: 0.1029
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No