Information card for entry 1508715

Structure parameters

• Formula: C24 H22 Cl N3 O3
• Calculated formula: C24 H22 Cl N3 O3
• SMILES: c12cc(ccc1nc(cc2C(=O)[O-])c1ccc(cc1)OC)Cl.c1cc(cc[nH+]1)N(C)C
• Title of publication: Facile synthesis of dispirooxindole-fused heterocycles via domino 1,4-dipolar addition and Diels-Alder reaction of in situ generated Huisgen 1,4-dipoles.
• Authors of publication: Sun, Jing; Sun, Yan; Gong, Hui; Xie, Ya-Jing; Yan, Chao-Guo
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 20
• Pages of publication: 5172 - 5175
• a: 7.611 ± 0.003 Å
• b: 9.414 ± 0.003 Å
• c: 30.428 ± 0.01 Å
• α: 90°
• β: 94.599 ± 0.005°
• γ: 90°
• Cell volume: 2173.1 ± 1.3 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: 0.1206
• Residual factor for significantly intense reflections: 0.0967
• Weighted residual factors for significantly intense reflections: 0.3064
• Weighted residual factors for all reflections included in the refinement: 0.3196
• Goodness-of-fit parameter for all reflections included in the refinement: 1.142
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No