Information card for entry 7241267

Structure parameters

• Chemical name: Methyl E-2-cyano-3-(8?-dimethylamino-4?-dimethylammonio-naphthalen-1?-yl)-2-propenoate chloride
• Formula: C19 H23 Cl N3 O2.5
• Calculated formula: C19 H23 Cl N3 O2.5
• SMILES: [Cl-].O=C(OC)[C-](C1[N+](c2cccc3c([NH+](C)C)ccc1c23)(C)C)C#N.O
• Title of publication: Modelling of an Aza-Michael Reaction from Crystalline Naphthalene Derivatives Containing Peri-Peri Interactions: Very Long N-C Bonds?
• Authors of publication: Bristow, Jonathan; Naftalin, Isaac; Cliff, Stacey V. A.; Yang, Songjie; Wallis, John D.; Carravetta, Marina; Heinmaa, Ivo; Stern, Raivo
• Journal of publication: CrystEngComm
• Year of publication: 2020
• a: 48.482 ± 0.0018 Å
• b: 22.8029 ± 0.0009 Å
• c: 6.746 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7457.9 ± 0.5 ų
• Cell temperature: 260 ± 2 K
• Ambient diffraction temperature: 260 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0965
• Residual factor for significantly intense reflections: 0.06
• Weighted residual factors for significantly intense reflections: 0.0921
• Weighted residual factors for all reflections included in the refinement: 0.107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No