Information card for entry 7221604

Structure parameters

• Common name: MP(DNP)
• Chemical name: 2,4-dinitrophenol-1-methylpiperidine (1:1)
• Formula: C12 H17 N3 O5
• Calculated formula: C12 H17 N3 O5
• SMILES: [O-]c1c(cc(cc1)N(=O)=O)N(=O)=O.[NH+]1(CCCCC1)C
• Title of publication: First Report of Application of Simple Molecular Complexes as Organo-Catalyst for Knoevenagel Condensation
• Authors of publication: Saha, Satyen; Panja, Sumit Kumar; Dwivedi, Nidhi
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 7.5357 ± 0.0006 Å
• b: 17.1542 ± 0.0011 Å
• c: 10.8286 ± 0.0009 Å
• α: 90°
• β: 102.802 ± 0.009°
• γ: 90°
• Cell volume: 1365 ± 0.19 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: 0.0976
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.1283
• Weighted residual factors for all reflections included in the refinement: 0.1521
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No