Information card for entry 7244566

Structure parameters

• Formula: C26 H21 N O7
• Calculated formula: C26 H21 N O7
• SMILES: O1C(=O)[C@@]2([C@@H]3N(C(=C(C(=O)OC)[C@@H]2c2c1cccc2)C(=O)OC)C=Cc1c3cccc1)C(=O)C.O1C(=O)[C@]2([C@H]3N(C(=C(C(=O)OC)[C@H]2c2c1cccc2)C(=O)OC)C=Cc1c3cccc1)C(=O)C
• Title of publication: Chemoselective and one-pot synthesis of novel coumarin-based cyclopenta[c]pyrans via base-mediated reaction of α,β-unsaturated coumarins and β-ketodinitriles
• Authors of publication: Farajpour, Behnaz; Alizadeh, Abdolali
• Journal of publication: RSC Advances
• Year of publication: 2022
• Journal volume: 12
• Journal issue: 12
• Pages of publication: 7262 - 7267
• a: 8.8185 ± 0.0006 Å
• b: 9.5207 ± 0.0006 Å
• c: 13.4205 ± 0.0009 Å
• α: 73.292 ± 0.003°
• β: 89.917 ± 0.003°
• γ: 76.282 ± 0.003°
• Cell volume: 1045.71 ± 0.12 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 99.99 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: 0.0642
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1449
• Weighted residual factors for all reflections included in the refinement: 0.1714
• Goodness-of-fit parameter for all reflections included in the refinement: 1.28
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No