Information card for entry 7226111

Structure parameters

• Common name: 1H-Chromene
• Chemical name: ethyl 2-amino-4-(1-cyano-2-ethoxy-2-oxoethyl)-4H-chromene-3-carboxylate
• Formula: C17 H18 N2 O5
• Calculated formula: C17 H18 N2 O5
• SMILES: O1C(=C([C@@H](c2c1cccc2)[C@H](C#N)C(=O)OCC)C(=O)OCC)N.O1C(=C([C@H](c2c1cccc2)[C@@H](C#N)C(=O)OCC)C(=O)OCC)N
• Title of publication: Manipulating the proton transfer process in molecular complexes: synthesis and spectroscopic studies.
• Authors of publication: Panja, Sumit Kumar; Dwivedi, Nidhi; Saha, Satyen
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 31
• Pages of publication: 21600 - 21609
• a: 9.271 ± 0.005 Å
• b: 8.507 ± 0.005 Å
• c: 21.337 ± 0.005 Å
• α: 90 ± 0.005°
• β: 93.69 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 1679.3 ± 1.4 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.146
• Residual factor for significantly intense reflections: 0.0876
• Weighted residual factors for significantly intense reflections: 0.236
• Weighted residual factors for all reflections included in the refinement: 0.2815
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No