Information card for entry 2210108

Structure parameters

• Chemical name: Methyl 4-(7-diethylamino-2-oxo-2H-1-benzopyran-3-yl)benzoate
• Formula: C21 H21 N O4
• Calculated formula: C21 H21 N O4
• SMILES: o1c(=O)c(cc2ccc(N(CC)CC)cc12)c1ccc(cc1)C(=O)OC
• Title of publication: Methyl 4-(7-diethylamino-2-oxo-2<i>H</i>-1-benzopyran-3-yl)benzoate
• Authors of publication: Takechi, Haruko; Kubo, Kanji; Takahashi, Hajime; Matsumoto, Taisuke
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 9
• Pages of publication: o3826 - o3828
• a: 6.332 ± 0.002 Å
• b: 12.103 ± 0.004 Å
• c: 22.424 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1718.5 ± 1 ų
• Cell temperature: 123.1 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for all reflections included in the refinement: 0.1348
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes