Information card for entry 7159787

Structure parameters

• Formula: C28 H26 N6 O5
• Calculated formula: C28 H26 N6 O5
• SMILES: COCCN1C(=O)[C@]2([C@]3(C(=O)N(CCOC)c4c3cccc4)C(C(=C2C#N)N)(C#N)C#N)c2c1cccc2.O.COCCN1C(=O)[C@@]2([C@@]3(C(=O)N(CCOC)c4c3cccc4)C(C(=C2C#N)N)(C#N)C#N)c2c1cccc2.O
• 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: 15.4292 ± 0.0012 Å
• b: 9.9284 ± 0.0008 Å
• c: 17.7983 ± 0.0016 Å
• α: 90°
• β: 113.305 ± 0.003°
• γ: 90°
• Cell volume: 2504 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 4
• 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: 0.0496
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.0996
• Weighted residual factors for all reflections included in the refinement: 0.1032
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No