Information card for entry 4025040

Structure parameters

• Formula: C19 H19 N O2
• Calculated formula: C19 H19 N O2
• SMILES: C1(/C(=Cc2ccccc2O1)COCC)=N\c1ccc(C)cc1
• Title of publication: Synthesis of 3-Alkoxymethylcoumarin from 3-Cyanochromene via a Novel Intermediate 2-Phenylimino-3-alkoxymethylchromene
• Authors of publication: Jui-Chi Tsai; Sie-Rong Li; Michael Y. Chiang; Lian-Yeu Chen; Po-Yuan Chen; Yi-Fang Lo; Chen-Hao Wang; Chun-Nan Lin; Eng-Chi Wang
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 8798 - 8801
• a: 9.856 ± 0.002 Å
• b: 7.3947 ± 0.0018 Å
• c: 11.096 ± 0.002 Å
• α: 90°
• β: 101.068 ± 0.018°
• γ: 90°
• Cell volume: 793.7 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0536
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.1224
• Weighted residual factors for all reflections included in the refinement: 0.1332
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No