Information card for entry 7221709

Structure parameters

• Chemical name: PYR_07
• Formula: C25 H34 N3 O10
• Calculated formula: C25 H34 N3 O10
• SMILES: O1c2c(OC1)cc(c(N(=O)=O)c2)C[C@H]1N(N(C(=O)OC(C)(C)C)C[C@@H]1CC(=O)OC=C)C(=O)OC(C)(C)C
• Title of publication: Organocatalytic [4+1]-annulation approach for the synthesis of densely functionalized pyrazolidine carboxylates
• Authors of publication: Lalwani, Komal G.; Aher, Ravindra D.; Sudalai, Arumugam
• Journal of publication: RSC Adv.
• Year of publication: 2015
• Journal volume: 5
• Journal issue: 80
• Pages of publication: 65554
• a: 10.9122 ± 0.0016 Å
• b: 11.4715 ± 0.0018 Å
• c: 23.486 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2940 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1004
• Residual factor for significantly intense reflections: 0.0774
• Weighted residual factors for significantly intense reflections: 0.1916
• Weighted residual factors for all reflections included in the refinement: 0.2113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No