Information card for entry 7155771

Structure parameters

• Formula: C20 H19 N2 O5 P
• Calculated formula: C20 H19 N2 O5 P
• SMILES: P(=O)(OC)(OC)C1=NNC2(C(=O)c3ccccc3C2=O)C1c1c(cccc1)C
• 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: 27.56 ± 0.004 Å
• b: 30.44 ± 0.004 Å
• c: 9.2142 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7730 ± 1.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.1161
• Residual factor for significantly intense reflections: 0.1147
• Weighted residual factors for significantly intense reflections: 0.2605
• Weighted residual factors for all reflections included in the refinement: 0.2633
• Goodness-of-fit parameter for all reflections included in the refinement: 1.173
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No