Information card for entry 1508514

Structure parameters

• Formula: C24 H32 Cl N5 O7
• Calculated formula: C24 H32 Cl N5 O7
• SMILES: c1(ccc(cn1)CN(CC)[C@H]1N(CN(C[C@@H]1N(=O)=O)[C@H](C(=O)OCCO)Cc1ccc(cc1)O)C)Cl.O
• Title of publication: Synthesis, insecticidal activity, crystal structure, and molecular docking studies of nitenpyram analogues with an ω-hydroxyalkyl ester arm anchored on the tetrahydropyrimidine ring.
• Authors of publication: Sun, Chuan-Wen; Fang, Ting; Wang, Jing; Hao, Zhi-bing; Nan, Shi-bing
• Journal of publication: Journal of agricultural and food chemistry
• Year of publication: 2012
• Journal volume: 60
• Journal issue: 38
• Pages of publication: 9553 - 9561
• a: 8.2068 ± 0.0008 Å
• b: 13.7427 ± 0.0013 Å
• c: 10.9809 ± 0.0011 Å
• α: 90°
• β: 93.496 ± 0.002°
• γ: 90°
• Cell volume: 1236.2 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0461
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1205
• Weighted residual factors for all reflections included in the refinement: 0.1274
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No