Information card for entry 7211311

Structure parameters

• Formula: C21 H21 N4 O5
• Calculated formula: C21 H21 N4 O5
• SMILES: O(C)C(=O)CC1(C(=C(Oc2n(c3ccccc3)nc(c12)CCC)N)C#N)C(=O)OC
• 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: 8.1356 ± 0.0009 Å
• b: 10.6065 ± 0.0013 Å
• c: 12.462 ± 0.0015 Å
• α: 91.571 ± 0.006°
• β: 105.781 ± 0.006°
• γ: 100.384 ± 0.006°
• Cell volume: 1014.5 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.051
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1293
• Weighted residual factors for all reflections included in the refinement: 0.1366
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No