Information card for entry 7154429

Structure parameters

• Common name: coumarinopyran pyrimidinedione
• Chemical name: 4,6-dimethyl-9-phenyl-8,12-dioxa-4,6-diazatetracyclo[8.8.0.02,7.013,18]octadeca-2(7),13,15, 17-tetraene-3,5,11-trione
• Formula: C22 H18 N2 O5
• Calculated formula: C22 H18 N2 O5
• SMILES: C1(=O)[C@@H]2[C@H](c3c(cccc3)O1)C1C(=O)N(C(=O)N(C=1O[C@H]2c1ccccc1)C)C.C1(=O)[C@H]2[C@@H](c3c(cccc3)O1)C1C(=O)N(C(=O)N(C=1O[C@@H]2c1ccccc1)C)C
• Title of publication: Stereoselective construction of functionalized tetracyclic and pentacyclic coumarinopyranpyrazole/pyrimidinedione/coumarin scaffolds using a solid-state melt reaction.
• Authors of publication: Bakthadoss, Manickam; Kannan, Damodharan; Sivakumar, Nagappan; Malathi, Palani; Manikandan, Vasudevan
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 20
• Pages of publication: 5597 - 5601
• a: 15.2039 ± 0.0008 Å
• b: 12.3888 ± 0.0006 Å
• c: 9.8162 ± 0.0005 Å
• α: 90°
• β: 98.113 ± 0.002°
• γ: 90°
• Cell volume: 1830.46 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0696
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1326
• Weighted residual factors for all reflections included in the refinement: 0.1598
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No