Information card for entry 7155772

Structure parameters

• Formula: C21 H21 N2 O7 P
• Calculated formula: C21 H21 N2 O7 P
• SMILES: P(=O)(OC)(OC)c1[nH]nc(C2OC(=O)c3ccccc23)c1c1cc(OC)c(OC)cc1
• Title of publication: Rapid and selective synthesis of spiropyrazolines and pyrazolylphthalides employing Seyferth-Gilbert reagent
• Authors of publication: Gupta, Ashis Kumar; Vaishanv, Narendra Kumar; Kant, Ruchir; Mohanan, Kishor
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2017
• a: 8.4669 ± 0.0013 Å
• b: 13.109 ± 0.002 Å
• c: 19.934 ± 0.003 Å
• α: 90°
• β: 107.975 ± 0.005°
• γ: 90°
• Cell volume: 2104.5 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0517
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1253
• Weighted residual factors for all reflections included in the refinement: 0.1293
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No