Information card for entry 1555306

Structure parameters

• Formula: C18 H18 N2 O4
• Calculated formula: C18 H18 N2 O4
• SMILES: O1c2c(n[nH]c2C(=O)OCC)C(=O)C=C1c1ccc(cc1)CCC
• Title of publication: Synthesis of Pyrano[3,2-c]pyrazol-7(1H)-one Derivatives by Tandem Cyclization of 2-Diazo-3,5-dioxo-6-ynoates (Ynones).
• Authors of publication: Deng, Guisheng; Wang, Feng; Lu, Shengle; Cheng, Bo
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 19
• Pages of publication: 4651 - 4653
• a: 11.3073 ± 0.0003 Å
• b: 12.3863 ± 0.0002 Å
• c: 11.762 ± 0.0002 Å
• α: 90°
• β: 103.475 ± 0.002°
• γ: 90°
• Cell volume: 1601.99 ± 0.06 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.0524
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1377
• Weighted residual factors for all reflections included in the refinement: 0.1433
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No