Information card for entry 7222114

Structure parameters

• Chemical name: 3a
• Formula: C46 H40 N4 O2
• Calculated formula: C46 H40 N4 O2
• SMILES: Cc1cc(ccc1)CN1c2ccccc2[C@]2(C1=O)N[C@@H]([C@]1(C(=O)N(c3ccccc13)Cc1cccc(c1)C)N2Cc1ccccc1)c1ccccc1.Cc1cc(ccc1)CN1c2ccccc2[C@@]2(C1=O)N[C@H]([C@@]1(C(=O)N(c3ccccc13)Cc1cccc(c1)C)N2Cc1ccccc1)c1ccccc1
• Title of publication: Acetic Acid Promoted Tandem Cyclization of in situ Generated 1,3-Dipoles: Setereoselective Synthesis of Dispiroimidazolidinyl and Dispiropyrrolidinyl Oxindoles with Multiple Chiral Stereocenters
• Authors of publication: Koorathota, Suman; Thennarasu, Sathiah
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 11.335 ± 0.005 Å
• b: 12.004 ± 0.005 Å
• c: 15.559 ± 0.005 Å
• α: 106 ± 0.005°
• β: 92.63 ± 0.005°
• γ: 114.145 ± 0.005°
• Cell volume: 1826.4 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1113
• Residual factor for significantly intense reflections: 0.0597
• Weighted residual factors for significantly intense reflections: 0.1698
• Weighted residual factors for all reflections included in the refinement: 0.2037
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No