Information card for entry 7159958

Structure parameters

• Chemical name: 4-(azidomethyl)-N9-phenyl-9,10-dihydro-2H,8H-chromeno[8,7-e][1,3]oxazin-2-one
• Formula: C18 H14 N4 O3
• Calculated formula: C18 H14 N4 O3
• SMILES: o1c2c(c(cc1=O)CN=N#N)ccc1OCN(c3ccccc3)Cc21
• Title of publication: Synthesis, characterization and photophysical studies of dual-emissive base-modified fluorescent nucleosides.
• Authors of publication: Arora, Aditi; Kumar, Sumit; Kumar, Sandeep; Dua, Amita; Singh, Brajendra K.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2024
• Journal volume: 22
• Journal issue: 24
• Pages of publication: 4922 - 4939
• a: 13.1867 ± 0.0006 Å
• b: 14.987 ± 0.0006 Å
• c: 8.0323 ± 0.0004 Å
• α: 90°
• β: 98.777 ± 0.004°
• γ: 90°
• Cell volume: 1568.83 ± 0.12 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: 0.0715
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1123
• Weighted residual factors for all reflections included in the refinement: 0.1229
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No