Information card for entry 7153684

Structure parameters

• Chemical name: 5-(Tert-butyldimethylsilyloxy)-6-methoxy-1-phenyl-3, 3a, 4, 8b- tetrahydro-1H- indeno [1, 2-c] isoxazole
• Formula: C23 H31 N O3 Si
• Calculated formula: C23 H31 N O3 Si
• SMILES: c1(ccccc1)N1[C@@H]2[C@H](CO1)Cc1c(c(ccc21)OC)O[Si](C)(C)C(C)(C)C.c1(ccccc1)N1[C@H]2[C@@H](CO1)Cc1c(c(ccc21)OC)O[Si](C)(C)C(C)(C)C
• Title of publication: Isovanillin derived N-(un)substituted hydroxylamines possessing an ortho-allylic group: valuable precursors to bioactive N-heterocycles.
• Authors of publication: Dulla, Balakrishna; Tangellamudi, Neelima D.; Balasubramanian, Sridhar; Yellanki, Swapna; Medishetti, Raghavender; Kumar Banote, Rakesh; Hari Chaudhari, Girish; Kulkarni, Pushkar; Iqbal, Javed; Reiser, Oliver; Pal, Manojit
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 16
• Pages of publication: 2552 - 2558
• a: 12.368 ± 0.012 Å
• b: 13.474 ± 0.014 Å
• c: 13.097 ± 0.013 Å
• α: 90°
• β: 102.866 ± 0.017°
• γ: 90°
• Cell volume: 2128 ± 4 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0567
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1381
• Weighted residual factors for all reflections included in the refinement: 0.1448
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No