Information card for entry 8107383

Structure parameters

• Formula: C18 H19 N3 O5
• Calculated formula: C18 H19 N3 O5
• SMILES: C1CN(CCO1)c1ccccc1/[NH+]=C/c1c(c(cc(c1)N(=O)=O)OC)[O-]
• Title of publication: Crystal structure of 2-methoxy-6-[(2-morpholin-4-yl-phenylamino)-methylene]-4-nitro-cyclohexa-2,4-dienone, C18H19N3O5
• Authors of publication: Zhang, Shi-Qi; Li, Ming; Zong, Hai-Tao
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2023
• Journal volume: 238
• Journal issue: 2
• Pages of publication: 165 - 166
• a: 15.5675 ± 0.0012 Å
• b: 17.0299 ± 0.0013 Å
• c: 6.2644 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1660.8 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0451
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0751
• Weighted residual factors for all reflections included in the refinement: 0.0815
• 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