Information card for entry 7158434

Structure parameters

• Formula: C20 H18 N2 O4
• Calculated formula: C20 H18 N2 O4
• SMILES: c1(ccccc1)c1c(c(C(=O)OC)n(c2ccccc2C)n1)C(=O)OC
• Title of publication: Unexpected ring opening of pyrazolines with activated alkynes: synthesis of 1<i>H</i>-pyrazole-4,5-dicarboxylates and chromenopyrazolecarboxylates.
• Authors of publication: Kolla, Sai Teja; Rayala, Nageswara Rao; Sridhar, Balasubramanian; Bhimapaka, China Raju
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2022
• Journal volume: 20
• Journal issue: 2
• Pages of publication: 334 - 338
• a: 8.9944 ± 0.0019 Å
• b: 10.698 ± 0.002 Å
• c: 11.488 ± 0.002 Å
• α: 116.186 ± 0.006°
• β: 111.602 ± 0.006°
• γ: 90.504 ± 0.007°
• Cell volume: 902.6 ± 0.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0874
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.149
• Weighted residual factors for all reflections included in the refinement: 0.1727
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No