Information card for entry 7211312

Structure parameters

• Formula: C24 H23 N4 O4
• Calculated formula: C24 H23 N4 O4
• SMILES: c1(ccccc1)n1c(c(c(C)n1)C(CC(=O)OC)c1c(n(c2ccccc2)nc1C)O)O
• Title of publication: Chemodivergent, multicomponent domino reactions in aqueous media: l-proline-catalyzed assembly of densely functionalized 4H-pyrano[2,3-c]pyrazoles and bispyrazolyl propanoates from simple, acyclic starting materials
• Authors of publication: Prasanna, Pitchaimani; Perumal, Subbu; Menéndez, J. Carlos
• Journal of publication: Green Chemistry
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 5
• Pages of publication: 1292
• a: 12.2016 ± 0.0005 Å
• b: 13.6995 ± 0.0005 Å
• c: 15.4526 ± 0.0005 Å
• α: 90°
• β: 110.166 ± 0.002°
• γ: 90°
• Cell volume: 2424.65 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0799
• Residual factor for significantly intense reflections: 0.0604
• Weighted residual factors for significantly intense reflections: 0.2001
• Weighted residual factors for all reflections included in the refinement: 0.2121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No