Information card for entry 7158435

Structure parameters

• Formula: C17 H20 N2 O5
• Calculated formula: C17 H20 N2 O5
• 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: 5.6344 ± 0.0003 Å
• b: 34.671 ± 0.0019 Å
• c: 8.8274 ± 0.0005 Å
• α: 90°
• β: 92.1715 ± 0.0018°
• γ: 90°
• Cell volume: 1723.2 ± 0.16 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 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: 0.057
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1049
• Weighted residual factors for all reflections included in the refinement: 0.112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No