Information card for entry 7064384

Structure parameters

• Formula: C17 H16 N2 O3
• Calculated formula: C17 H16 N2 O3
• Title of publication: A seven-membered heterocycle containing – coumarin-based probe for selective detection of chemical warfare agent phosgene in solution and the gas phase
• Authors of publication: Lyngkhoi, Deikrisha Lyngdoh; Baruah, Khanindram; Patra, Sumit Kumar; Khatua, Snehadrinarayan
• Journal of publication: New Journal of Chemistry
• Year of publication: 2026
• Journal volume: 50
• Journal issue: 19
• Pages of publication: 8498 - 8509
• a: 7.5973 ± 0.0006 Å
• b: 8.5961 ± 0.0008 Å
• c: 11.7834 ± 0.0011 Å
• α: 71.346 ± 0.008°
• β: 88.56 ± 0.007°
• γ: 83.085 ± 0.007°
• Cell volume: 723.74 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0693
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.113
• Weighted residual factors for all reflections included in the refinement: 0.1238
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No