Information card for entry 7063084

Structure parameters

• Chemical name: 8,10-dimethyl-12-(4-nitrophenyl)-7a,8,11a,12-tetrahydro-9H-benzo[5,6]chromeno[2,3-d]pyrimidine-9,11(10H)-dione
• Formula: C23 H17 N3 O5
• Calculated formula: C23 H17 N3 O5
• SMILES: O1C2N(C(=O)N(C(=O)C=2C(c2c3ccccc3ccc12)c1ccc(N(=O)=O)cc1)C)C
• Title of publication: Unleashing naphthopyranopyrimidine's anticancer potential: a deep eutectic solvent (DES) study
• Authors of publication: Das, Arindam; Dey, Sovan; Yadav, Ram Naresh; Dutta, Prajna; Dhiman, Shubham; Boruah, Palash Jyoti; Sarkar, Koushik; Sahu, Abhishek; Jana, Anupam; Paul, Amit Kumar; Hossain, Md. Firoj
• Journal of publication: New Journal of Chemistry
• Year of publication: 2024
• Journal volume: 48
• Journal issue: 17
• Pages of publication: 7566 - 7578
• a: 9.31509 ± 0.00006 Å
• b: 19.69557 ± 0.00013 Å
• c: 20.1738 ± 0.00014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3701.21 ± 0.04 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 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: 0.0372
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0971
• Weighted residual factors for all reflections included in the refinement: 0.0982
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No