Information card for entry 7225326

Structure parameters

• Formula: C27 H21 Cl N2 O4
• Calculated formula: C27 H21 Cl N2 O4
• SMILES: c12ccccc1C(=O)C1(C2=O)[C@H](c2cc(ccc2)OC)N2C(=O)CCN2[C@@H]1c1ccc(cc1)Cl.c12ccccc1C(=O)C1(C2=O)[C@@H](c2cc(ccc2)OC)N2C(=O)CCN2[C@H]1c1ccc(cc1)Cl
• 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: 14.07 ± 0.004 Å
• b: 8.4364 ± 0.0019 Å
• c: 20.473 ± 0.004 Å
• α: 90°
• β: 110.99 ± 0.015°
• γ: 90°
• Cell volume: 2268.9 ± 1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.1449
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.1078
• Weighted residual factors for all reflections included in the refinement: 0.1326
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No