Information card for entry 7225325

Structure parameters

• Formula: C30 H28 Cl N3 O4
• Calculated formula: C30 H28 Cl N3 O4
• SMILES: C1(=O)CCN2[C@@H](c3ccc(C)cc3)C3([C@@H](c4ccc(cc4)Cl)N12)C(=O)c1c(C3=O)cccc1.C(=O)N(C)C.C1(=O)CCN2[C@H](c3ccc(C)cc3)C3([C@H](c4ccc(cc4)Cl)N12)C(=O)c1c(C3=O)cccc1.C(=O)N(C)C
• Title of publication: Diastereoselective synthesis of spiro[indene-2,2'-pyrazolo[1,2-a]pyrazoles] and spiro[indoline-3,2'-pyrazolo[1,2-a]pyrazoles] via 1,3-dipolar cycloaddition
• Authors of publication: Lu, Yu-Ling; Sun, Jing; Jiang, Yan-Hong; Yan, Chao Guo
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 8.7245 ± 0.0012 Å
• b: 10.1071 ± 0.0015 Å
• c: 15.532 ± 0.002 Å
• α: 88.142 ± 0.004°
• β: 85.263 ± 0.004°
• γ: 75.777 ± 0.004°
• Cell volume: 1323 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0657
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1139
• Weighted residual factors for all reflections included in the refinement: 0.1239
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No